4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-6-(trifluoromethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-6-(trifluoromethyl)isoquinoline-3-carboxylic acid Openeye Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)isoquinoline-3-carboxylic acid CAS Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-(trifluoromethyl)isoquinoline-3-carboxylic acid Traditional Name: 4-butoxy-1-keto-2-neopentyl-6-(trifluoromethyl)isoquinoline-3-carboxylic acid Formula: C20H24F3NO4 MolecularWeight: 399.40407

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C20H24F3NO4/c1-5-6-9-28-16-14-10-12(20(21,22)23)7-8-13(14)17(25)24(11-19(2,3)4)15(16)18(26)27/h7-8,10H,5-6,9,11H2,1-4H3,(H,26,27)