2-(2,4-diphenylquinolin-3-yl)acetic acid

• ChemBase ID: 258409
• Molecular Formular: C23H17NO2
• Molecular Mass: 339.38658
• Monoisotopic Mass: 339.12592879
• SMILES: c1(c(nc2c(c1c1ccccc1)cccc2)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1c1ccccc1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H17NO2/c25-21(26)15-19-22(16-9-3-1-4-10-16)18-13-7-8-14-20(18)24-23(19)17-11-5-2-6-12-17/h1-14H,15H2,(H,25,26)
• InChIKey: MHFRKLRDQBXFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diphenylquinolin-3-yl)acetic acid
• IUPAC Traditional name: (2,4-diphenylquinolin-3-yl)acetic acid
• Synonyms: 2-(2,4-diphenylquinolin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD09812816
• PubChem SID: 164314319
• PubChem CID: 8966296

CALCULATED PROPERTIES

• Acid pKa: 4.875912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6642876
• LogD (pH = 7.4): 2.903629
• Log P: 5.1642056
• Molar Refractivity: 101.1873 cm^3
• Polarizability: 43.28353 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.687

Product Information

• Purity: 95%