[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (3S)-6-chloranyl-3,4-dihydro-2H-chromene-3-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (3S)-6-chloranyl-3,4-dihydro-2H-chromene-3-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] (3S)-6-chlorochromane-3-carboxylate CAS Name: (3S)-6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate Traditional Name: (3S)-6-chlorochroman-3-carboxylic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H21ClN2O4 MolecularWeight: 412.86614

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2CC3=C(C=CC(=C3)Cl)OC2

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)[C@H]2CC3=C(C=CC(=C3)Cl)OC2

InChI

InChI=1S/C22H21ClN2O4/c1-15-3-6-19(7-4-15)25(10-2-9-24)21(26)14-29-22(27)17-11-16-12-18(23)5-8-20(16)28-13-17/h3-8,12,17H,2,10-11,13-14H2,1H3/t17-/m0/s1