ethyl 4-butoxy-6,7-bis(chloranyl)-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinoline-3-carboxylate

Systemtic Name: ethyl 4-butoxy-6,7-bis(chloranyl)-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinoline-3-carboxylate Openeye Name: ethyl 4-butoxy-6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-isoquinoline-3-carboxylate CAS Name: 4-butoxy-6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-3-isoquinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-butoxy-6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate Traditional Name: 4-butoxy-6,7-dichloro-1-keto-2-neopentyl-isoquinoline-3-carboxylic acid ethyl ester Formula: C21H27Cl2NO4 MolecularWeight: 428.34938

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=CC(=C(C=C21)Cl)Cl)CC(C)(C)C)C(=O)OCC

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=CC(=C(C=C21)Cl)Cl)CC(C)(C)C)C(=O)OCC

InChI

InChI=1S/C21H27Cl2NO4/c1-6-8-9-28-18-13-10-15(22)16(23)11-14(13)19(25)24(12-21(3,4)5)17(18)20(26)27-7-2/h10-11H,6-9,12H2,1-5H3