2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]quinoline-4-carboxylic acid

Systemtic Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]quinoline-4-carboxylic acid Openeye Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]quinoline-4-carboxylic acid CAS Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-4-quinolinecarboxylic acid IUPAC Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]quinoline-4-carboxylic acid Traditional Name: 2-butyl-3-[4-(2-carboxyphenyl)benzyl]cinchoninic acid Formula: C28H25NO4 MolecularWeight: 439.5024

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=O)O

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=O)O

InChI

InChI=1S/C28H25NO4/c1-2-3-11-25-23(26(28(32)33)22-10-6-7-12-24(22)29-25)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27(30)31/h4-10,12-16H,2-3,11,17H2,1H3,(H,30,31)(H,32,33)