[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C21H24N2O9 MolecularWeight: 448.42326

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O9/c1-28-16-6-5-13(9-17(16)29-2)7-8-22-20(24)12-32-21(25)14-10-18(30-3)19(31-4)11-15(14)23(26)27/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,24)