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

Systemtic Name: [2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3,4-dimethylphenyl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3,4-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(3,4-dimethylphenyl)-2-keto-ethyl] ester Formula: C23H26N2O5 MolecularWeight: 410.46294

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26N2O5/c1-16-7-8-18(13-17(16)2)22(26)15-30-23(27)19-9-10-20(21(14-19)25(28)29)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,15H2,1-2H3