(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(5-cyano-2,4-dimethyl-6-oxidanylidene-1H-pyridin-3-yl)propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(5-cyano-2,4-dimethyl-6-oxidanylidene-1H-pyridin-3-yl)propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate CAS Name: 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoic 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 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate Traditional Name: 3-(5-cyano-6-keto-2,4-dimethyl-1H-pyridin-3-yl)propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H21ClN2O5 MolecularWeight: 416.85484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NC(=C1CCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3)C)C#N

Isomeric SMILES

CC1=C(C(=O)NC(=C1CCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3)C)C#N

InChI

InChI=1S/C21H21ClN2O5/c1-12-15(13(2)24-21(26)16(12)10-23)4-5-19(25)29-11-14-8-17(22)20-18(9-14)27-6-3-7-28-20/h8-9H,3-7,11H2,1-2H3,(H,24,26)