[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C20H22N2O7 MolecularWeight: 402.39788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7/c1-13-4-6-15(11-16(13)22(25)26)20(24)29-12-19(23)21-9-8-14-5-7-17(27-2)18(10-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)