4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-7-(trifluoromethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-7-(trifluoromethyl)isoquinoline-3-carboxylic acid Openeye Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-7-(trifluoromethyl)isoquinoline-3-carboxylic acid CAS Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-7-(trifluoromethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-7-(trifluoromethyl)isoquinoline-3-carboxylic acid Traditional Name: 4-butoxy-1-keto-2-neopentyl-7-(trifluoromethyl)isoquinoline-3-carboxylic acid Formula: C20H24F3NO4 MolecularWeight: 399.40407

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24F3NO4/c1-5-6-9-28-16-13-8-7-12(20(21,22)23)10-14(13)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)