[2-oxidanylidene-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] ester IUPAC Name: [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(3,4,5-trimethoxyphenyl)ethyl] ester Formula: C24H28N2O8 MolecularWeight: 472.48772

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C24H28N2O8/c1-31-21-13-17(14-22(32-2)23(21)33-3)20(27)15-34-24(28)16-8-9-18(19(12-16)26(29)30)25-10-6-4-5-7-11-25/h8-9,12-14H,4-7,10-11,15H2,1-3H3