[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methyl-3,5-dinitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C20H21N3O9 MolecularWeight: 447.39544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O9/c1-12-15(22(26)27)9-14(10-16(12)23(28)29)20(25)32-11-19(24)21-7-6-13-4-5-17(30-2)18(8-13)31-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,24)