[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O6/c1-13(2)10-20(25)22-17-7-4-15(5-8-17)19(24)12-29-21(26)16-6-9-18(23(27)28)14(3)11-16/h4-9,11,13H,10,12H2,1-3H3,(H,22,25)