[2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-ethyl] ester Formula: C23H27N3O6 MolecularWeight: 441.47698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O6/c1-14-21(16(3)27)15(2)24-22(14)20(28)13-32-23(29)17-8-9-18(19(12-17)26(30)31)25-10-6-4-5-7-11-25/h8-9,12,24H,4-7,10-11,13H2,1-3H3