[2-[4-(2-acetamidoethyl)phenyl]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [2-[4-(2-acetamidoethyl)phenyl]-2-keto-ethyl] ester Formula: C26H25N3O6 MolecularWeight: 475.4932

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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)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C26H25N3O6/c1-18(30)27-14-13-19-7-9-21(10-8-19)25(31)17-35-26(32)22-11-12-23(24(15-22)29(33)34)28-16-20-5-3-2-4-6-20/h2-12,15,28H,13-14,16-17H2,1H3,(H,27,30)