[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 5-[(3-methylphenyl)amino]-5-oxidanylidene-pentanoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 5-[(3-methylphenyl)amino]-5-oxidanylidene-pentanoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 5-(3-methylanilino)-5-oxo-pentanoate CAS Name: 5-(3-methylanilino)-5-oxopentanoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(3-methylanilino)-5-oxopentanoate Traditional Name: 5-keto-5-(m-toluidino)valeric acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)CCCC(=O)OCC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)CCCC(=O)OCC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6/c1-14-5-3-6-17(11-14)22-20(25)7-4-8-21(26)29-13-19(24)16-10-9-15(2)18(12-16)23(27)28/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,22,25)