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

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 5-bromanyl-2-oxidanyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 5-bromo-2-hydroxy-benzoate CAS Name: 5-bromo-2-hydroxybenzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate Traditional Name: 5-bromo-2-hydroxy-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C20H19BrN2O4 MolecularWeight: 431.27986

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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)Br)O)C

Isomeric SMILES

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

InChI

InChI=1S/C20H19BrN2O4/c1-13-8-14(2)10-16(9-13)23(7-3-6-22)19(25)12-27-20(26)17-11-15(21)4-5-18(17)24/h4-5,8-11,24H,3,7,12H2,1-2H3