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

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] (3S)-6-chloranyl-3,4-dihydro-2H-chromene-3-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)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)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate Traditional Name: (3S)-6-chlorochroman-3-carboxylic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C21H19ClN2O4 MolecularWeight: 398.83956

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Descriptors Computed from Structure

Canonical SMILES:

C1C(COC2=C1C=C(C=C2)Cl)C(=O)OCC(=O)N(CCC#N)C3=CC=CC=C3

Isomeric SMILES

C1[C@@H](COC2=C1C=C(C=C2)Cl)C(=O)OCC(=O)N(CCC#N)C3=CC=CC=C3

InChI

InChI=1S/C21H19ClN2O4/c22-17-7-8-19-15(12-17)11-16(13-27-19)21(26)28-14-20(25)24(10-4-9-23)18-5-2-1-3-6-18/h1-3,5-8,12,16H,4,10-11,13-14H2/t16-/m0/s1