[(2S)-1-[(4-ethoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: [(2S)-1-[(4-ethoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(1S)-2-(4-ethoxyanilino)-1-methyl-2-oxo-ethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [(1S)-2-keto-1-methyl-2-(p-phenetidino)ethyl] ester Formula: C21H22ClNO6 MolecularWeight: 419.85548

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C21H22ClNO6/c1-3-26-16-7-5-15(6-8-16)23-20(24)13(2)29-21(25)14-11-17(22)19-18(12-14)27-9-4-10-28-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)/t13-/m0/s1