(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-cyanoethanoylamino)benzoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C20H17ClN2O5 MolecularWeight: 400.81238

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N)Cl)OC1

InChI

InChI=1S/C20H17ClN2O5/c21-16-10-13(11-17-19(16)27-9-1-8-26-17)12-28-20(25)14-2-4-15(5-3-14)23-18(24)6-7-22/h2-5,10-11H,1,6,8-9,12H2,(H,23,24)