[2-[4-(2-acetamidoethyl)phenyl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[4-(2-acetamidoethyl)phenyl]-2-keto-ethyl] ester Formula: C25H29N3O6 MolecularWeight: 467.51426

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C25H29N3O6/c1-18(29)26-13-12-19-6-8-20(9-7-19)24(30)17-34-25(31)21-10-11-22(23(16-21)28(32)33)27-14-4-2-3-5-15-27/h6-11,16H,2-5,12-15,17H2,1H3,(H,26,29)