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

Systemtic Name: [2-(4-methylphenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(p-tolyl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(4-methylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(p-tolyl)ethyl] ester Formula: C22H24N2O5 MolecularWeight: 396.43636

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O5/c1-16-6-8-17(9-7-16)21(25)15-29-22(26)18-10-11-19(20(14-18)24(27)28)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13,15H2,1H3