Wednesday, July 31, 2013

All Chemical Compounds Information




Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H17NO3
MOLECULAR WEIGHT: 283.32178
SMILES: CC1CC2=CC=CC=C2C(=O)C3=C1C=C(N3C)C(=O)OC
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Product OPENEYE NAME: 3-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxy-propanal
CAS Name: 3-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxypropanal
IUPAC NAME: 3-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxypropanal
SYSTEMATIC NAME: 3-(1,7-dimethyl-10-oxidanylidene-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-oxidanyl-propanal
MOLECULAR FORMULA: C17H17NO4
MOLECULAR WEIGHT: 299.32118
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC(C=O)O
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Product OPENEYE NAME: 1,7-dimethyl-2-prop-2-ynyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 1,7-dimethyl-2-prop-2-ynyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 1,7-dimethyl-2-prop-2-ynyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 1,7-dimethyl-2-prop-2-ynyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C17H15NO2
MOLECULAR WEIGHT: 265.3065
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC#C
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Product OPENEYE NAME: methyl 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxy-acetate
CAS Name: 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxyacetic acid methyl ester
IUPAC NAME: methyl 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-hydroxyacetate
SYSTEMATIC NAME: methyl 2-(1,7-dimethyl-10-oxidanylidene-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-2-oxidanyl-ethanoate
MOLECULAR FORMULA: C17H17NO5
MOLECULAR WEIGHT: 315.32058
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)C(C(=O)OC)O
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Product OPENEYE NAME: 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)propanedioic acid
CAS Name: 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)propanedioic acid
IUPAC NAME: 2-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)propanedioic acid
SYSTEMATIC NAME: 2-(1,7-dimethyl-10-oxidanylidene-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)propanedioic acid
MOLECULAR FORMULA: C17H15NO6
MOLECULAR WEIGHT: 329.3041
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)C(C(=O)O)C(=O)O
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Product OPENEYE NAME: diethyl 3-[(3-methylphenoxy)methyl]-1H-pyrrole-2,5-dicarboxylate
CAS Name: 3-[(3-methylphenoxy)methyl]-1H-pyrrole-2,5-dicarboxylic acid diethyl ester
IUPAC NAME: diethyl 3-[(3-methylphenoxy)methyl]-1H-pyrrole-2,5-dicarboxylate
SYSTEMATIC NAME: diethyl 3-[(3-methylphenoxy)methyl]-1H-pyrrole-2,5-dicarboxylate
MOLECULAR FORMULA: C18H21NO5
MOLECULAR WEIGHT: 331.36304
SMILES: CCOC(=O)C1=CC(=C(N1)C(=O)OCC)COC2=CC=CC(=C2)C
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Product OPENEYE NAME: 2-allyl-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 1,7-dimethyl-2-prop-2-enyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 1,7-dimethyl-2-prop-2-enyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 1,7-dimethyl-2-prop-2-enyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C17H17NO2
MOLECULAR WEIGHT: 267.32238
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC=C
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Product OPENEYE NAME: ethyl 5-(2-ethoxy-2-oxo-ethyl)-1,3-dimethyl-pyrrole-2-carboxylate
CAS Name: 5-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2-pyrrolecarboxylic acid ethyl ester
IUPAC NAME: ethyl 5-(2-ethoxy-2-oxoethyl)-1,3-dimethylpyrrole-2-carboxylate
SYSTEMATIC NAME: ethyl 5-(2-ethoxy-2-oxidanylidene-ethyl)-1,3-dimethyl-pyrrole-2-carboxylate
MOLECULAR FORMULA: C13H19NO4
MOLECULAR WEIGHT: 253.29426
SMILES: CCOC(=O)CC1=CC(=C(N1C)C(=O)OCC)C
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Product OPENEYE NAME: 2-[3-ethyl-1,4-dimethyl-5-(2-nitrobenzoyl)pyrrol-2-yl]-2-oxo-acetic acid
CAS Name: 2-[3-ethyl-1,4-dimethyl-5-[(2-nitrophenyl)-oxomethyl]-2-pyrrolyl]-2-oxoacetic acid
IUPAC NAME: 2-[3-ethyl-1,4-dimethyl-5-(2-nitrobenzoyl)pyrrol-2-yl]-2-oxoacetic acid
SYSTEMATIC NAME: 2-[3-ethyl-1,4-dimethyl-5-(2-nitrophenyl)carbonyl-pyrrol-2-yl]-2-oxidanylidene-ethanoic acid
MOLECULAR FORMULA: C17H16N2O6
MOLECULAR WEIGHT: 344.31874
SMILES: CCC1=C(N(C(=C1C)C(=O)C2=CC=CC=C2[N+](=O)[O-])C)C(=O)C(=O)O
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Product OPENEYE NAME: ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxo-ethyl)-1-methyl-pyrrole-3-carboxylate
CAS Name: 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyrrolecarboxylic acid ethyl ester
IUPAC NAME: ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-1-methylpyrrole-3-carboxylate
SYSTEMATIC NAME: ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxidanylidene-ethyl)-1-methyl-pyrrole-3-carboxylate
MOLECULAR FORMULA: C20H24ClNO4
MOLECULAR WEIGHT: 377.86186
SMILES: CCOC(=O)CC1=C(C(=CN1C)CCC2=CC(=CC=C2)Cl)C(=O)OCC
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Product OPENEYE NAME: 8-methyl-2,3-dihydro-1-benzoxepine-4,5-dione
CAS Name: 8-methyl-2,3-dihydro-1-benzoxepin-4,5-dione
IUPAC NAME: 8-methyl-2,3-dihydro-1-benzoxepine-4,5-dione
SYSTEMATIC NAME: 8-methyl-2,3-dihydro-1-benzoxepine-4,5-dione
MOLECULAR FORMULA: C11H10O3
MOLECULAR WEIGHT: 190.1953
SMILES: CC1=CC2=C(C=C1)C(=O)C(=O)CCO2
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Product OPENEYE NAME: 2-(2-hydroxy-3-oxo-butyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 2-(2-hydroxy-3-oxobutyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 2-(2-hydroxy-3-oxobutyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 1,7-dimethyl-2-(2-oxidanyl-3-oxidanylidene-butyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C18H19NO4
MOLECULAR WEIGHT: 313.34776
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC(C(=O)C)O
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Product OPENEYE NAME: 5-formyl-1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2-carboxylate
CAS Name: 5-formyl-1-methyl-3-[(3-methylphenoxy)methyl]-2-pyrrolecarboxylate
IUPAC NAME: 5-formyl-1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2-carboxylate
SYSTEMATIC NAME: 5-methanoyl-1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2-carboxylate
MOLECULAR FORMULA: C15H14NO4-
MOLECULAR WEIGHT: 272.27596
SMILES: CC1=CC(=CC=C1)OCC2=C(N(C(=C2)C=O)C)C(=O)[O-]
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Product OPENEYE NAME: 1,7-dimethyl-2-(2,2,2-trifluoroethyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 1,7-dimethyl-2-(2,2,2-trifluoroethyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 1,7-dimethyl-2-(2,2,2-trifluoroethyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 1,7-dimethyl-2-[2,2,2-tris(fluoranyl)ethyl]-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C16H14F3NO2
MOLECULAR WEIGHT: 309.28307
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC(F)(F)F
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Product OPENEYE NAME: methyl 4-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-3-oxo-butanoate
CAS Name: 4-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-3-oxobutanoic acid methyl ester
IUPAC NAME: methyl 4-(1,7-dimethyl-10-oxo-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-3-oxobutanoate
SYSTEMATIC NAME: methyl 4-(1,7-dimethyl-10-oxidanylidene-4H-[1]benzoxepino[4,3-b]pyrrol-2-yl)-3-oxidanylidene-butanoate
MOLECULAR FORMULA: C19H19NO5
MOLECULAR WEIGHT: 341.35786
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CC(=O)CC(=O)OC
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Product OPENEYE NAME: ethyl 3-(bromomethyl)-5-(2-ethoxy-2-oxo-acetyl)-1H-pyrrole-2-carboxylate
CAS Name: 3-(bromomethyl)-5-(2-ethoxy-1,2-dioxoethyl)-1H-pyrrole-2-carboxylic acid ethyl ester
IUPAC NAME: ethyl 3-(bromomethyl)-5-(2-ethoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
SYSTEMATIC NAME: ethyl 3-(bromomethyl)-5-(2-ethoxy-2-oxidanylidene-ethanoyl)-1H-pyrrole-2-carboxylate
MOLECULAR FORMULA: C12H14BrNO5
MOLECULAR WEIGHT: 332.14726
SMILES: CCOC(=O)C1=C(C=C(N1)C(=O)C(=O)OCC)CBr
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Product OPENEYE NAME: 2-acetonyl-7-chloro-1-methyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 7-chloro-1-methyl-2-(2-oxopropyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 7-chloro-1-methyl-2-(2-oxopropyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 7-chloranyl-1-methyl-2-(2-oxidanylidenepropyl)-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C16H14ClNO3
MOLECULAR WEIGHT: 303.74026
SMILES: CC(=O)CC1=CC2=C(N1C)C(=O)C3=C(C=C(C=C3)Cl)OC2
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Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H19NO3
MOLECULAR WEIGHT: 297.34836
SMILES: CC1CC2=CC=CC=C2C(=O)C3=C1C=C(N3C)CC(=O)OC
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Product OPENEYE NAME: 2-(4,5-dihydroimidazol-1-ylmethyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
CAS Name: 2-(4,5-dihydroimidazol-1-ylmethyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
IUPAC NAME: 2-(4,5-dihydroimidazol-1-ylmethyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
SYSTEMATIC NAME: 2-(4,5-dihydroimidazol-1-ylmethyl)-1,7-dimethyl-4H-[1]benzoxepino[4,3-b]pyrrol-10-one
MOLECULAR FORMULA: C18H19N3O2
MOLECULAR WEIGHT: 309.36236
SMILES: CC1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(N3C)CN4CCN=C4
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Product OPENEYE NAME: 1,7-dimethyl-10-oxo-10aH-[1]benzoxepino[4,3-b]pyrrole-2-carbaldehyde
CAS Name: 1,7-dimethyl-10-oxo-10aH-[1]benzoxepino[4,3-b]pyrrole-2-carboxaldehyde
IUPAC NAME: 1,7-dimethyl-10-oxo-10aH-[1]benzoxepino[4,3-b]pyrrole-2-carbaldehyde
SYSTEMATIC NAME: 1,7-dimethyl-10-oxidanylidene-10aH-[1]benzoxepino[4,3-b]pyrrole-2-carbaldehyde
MOLECULAR FORMULA: C15H13NO3
MOLECULAR WEIGHT: 255.26862
SMILES: CC1=CC2=C(C=C1)C(=O)C3C(=CO2)C=C(N3C)C=O
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Product OPENEYE NAME: 5-methoxycarbonyl-1-methyl-3-(1-methyl-2-phenyl-ethyl)pyrrole-2-carboxylic acid
CAS Name: 5-methoxycarbonyl-1-methyl-3-(1-phenylpropan-2-yl)-2-pyrrolecarboxylic acid
IUPAC NAME: 5-methoxycarbonyl-1-methyl-3-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
SYSTEMATIC NAME: 5-methoxycarbonyl-1-methyl-3-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
MOLECULAR FORMULA: C17H19NO4
MOLECULAR WEIGHT: 301.33706
SMILES: CC(CC1=CC=CC=C1)C2=C(N(C(=C2)C(=O)OC)C)C(=O)O
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