[2-[2-cyanoethyl-[3-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-[3-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3-(trifluoromethyl)anilino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-3-(trifluoromethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-3-(trifluoromethyl)anilino]-2-keto-ethyl] ester Formula: C20H16F3N3O5 MolecularWeight: 435.35335

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC(=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC(=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H16F3N3O5/c1-13-6-7-14(10-17(13)26(29)30)19(28)31-12-18(27)25(9-3-8-24)16-5-2-4-15(11-16)20(21,22)23/h2,4-7,10-11H,3,9,12H2,1H3