[2-oxidanylidene-2-[(3,4,5-trimethoxyphenyl)amino]ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[(3,4,5-trimethoxyphenyl)amino]ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] ester IUPAC Name: [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(3,4,5-trimethoxyanilino)ethyl] ester Formula: C24H29N3O8 MolecularWeight: 487.50236

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C24H29N3O8/c1-32-20-13-17(14-21(33-2)23(20)34-3)25-22(28)15-35-24(29)16-8-9-18(19(12-16)27(30)31)26-10-6-4-5-7-11-26/h8-9,12-14H,4-7,10-11,15H2,1-3H3,(H,25,28)