ethyl 6-bromanyl-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinoline-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinoline-3-carboxylate Openeye Name: ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-isoquinoline-3-carboxylate CAS Name: 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-3-isoquinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate Traditional Name: 6-bromo-4-butoxy-1-keto-2-neopentyl-isoquinoline-3-carboxylic acid ethyl ester Formula: C21H28BrNO4 MolecularWeight: 438.35532

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)Br)CC(C)(C)C)C(=O)OCC

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)Br)CC(C)(C)C)C(=O)OCC

InChI

InChI=1S/C21H28BrNO4/c1-6-8-11-27-18-16-12-14(22)9-10-15(16)19(24)23(13-21(3,4)5)17(18)20(25)26-7-2/h9-10,12H,6-8,11,13H2,1-5H3