6-butyl-2-(5-chloranyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

Systemtic Name: 6-butyl-2-(5-chloranyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid Openeye Name: 6-butyl-2-(5-chlorobenzofuran-2-yl)quinoline-4-carboxylic acid CAS Name: 6-butyl-2-(5-chloro-2-benzofuranyl)-4-quinolinecarboxylic acid IUPAC Name: 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid Traditional Name: 6-butyl-2-(5-chlorobenzofuran-2-yl)cinchoninic acid Formula: C22H18ClNO3 MolecularWeight: 379.83622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC4=C(O3)C=CC(=C4)Cl

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC4=C(O3)C=CC(=C4)Cl

InChI

InChI=1S/C22H18ClNO3/c1-2-3-4-13-5-7-18-16(9-13)17(22(25)26)12-19(24-18)21-11-14-10-15(23)6-8-20(14)27-21/h5-12H,2-4H2,1H3,(H,25,26)