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

Systemtic Name: [2-(4-methoxyphenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(4-methoxyphenyl)ethyl] ester Formula: C22H24N2O6 MolecularWeight: 412.43576

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O6/c1-29-18-9-6-16(7-10-18)21(25)15-30-22(26)17-8-11-19(20(14-17)24(27)28)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13,15H2,1H3