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

Systemtic Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-6-(trifluoromethyl)isoquinoline-3-carboxylate Openeye Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)isoquinoline-3-carboxylate CAS Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)-3-isoquinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)isoquinoline-3-carboxylate Traditional Name: 4-butoxy-1-keto-2-neopentyl-6-(trifluoromethyl)isoquinoline-3-carboxylic acid ethyl ester Formula: C22H28F3NO4 MolecularWeight: 427.45723

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28F3NO4/c1-6-8-11-30-18-16-12-14(22(23,24)25)9-10-15(16)19(27)26(13-21(3,4)5)17(18)20(28)29-7-2/h9-10,12H,6-8,11,13H2,1-5H3