[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-bromanyl-5-fluoranyl-benzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-bromanyl-5-fluoranyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-bromo-5-fluoro-benzoate CAS Name: 2-bromo-5-fluorobenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate Traditional Name: 2-bromo-5-fluoro-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C20H18BrFN2O3 MolecularWeight: 433.270923

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)F)Br)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)F)Br)C

InChI

InChI=1S/C20H18BrFN2O3/c1-13-8-14(2)10-16(9-13)24(7-3-6-23)19(25)12-27-20(26)17-11-15(22)4-5-18(17)21/h4-5,8-11H,3,7,12H2,1-2H3