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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O6/c1-13-5-6-15(11-17(13)23(27)28)19(25)29-12-18(24)14-7-9-16(10-8-14)22-20(26)21(2,3)4/h5-11H,12H2,1-4H3,(H,22,26)