2-(4-ethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25426
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1c2c(c(cc1c1ccc(cc1)CC)C(=O)O)cc(cc2C)C
• Canonical SMILES: CCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H19NO2/c1-4-14-5-7-15(8-6-14)18-11-17(20(22)23)16-10-12(2)9-13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: CLMRRXLTZIPXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Ethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03075209
• PubChem SID: 160988733
• PubChem CID: 842975

CALCULATED PROPERTIES

• Acid pKa: 3.604686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9021068
• LogD (pH = 7.4): 2.4602034
• Log P: 5.8063917
• Molar Refractivity: 91.7243 cm^3
• Polarizability: 37.458794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false