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

• ChemBase ID: 25429
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: n1c2c(c(cc1c1ccc(cc1)CCCC)C(=O)O)cc(cc2C)C
• Canonical SMILES: CCCCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C22H23NO2/c1-4-5-6-16-7-9-17(10-8-16)20-13-19(22(24)25)18-12-14(2)11-15(3)21(18)23-20/h7-13H,4-6H2,1-3H3,(H,24,25)
• InChIKey: MOQCFXNTUGVSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420066
• PubChem SID: 160988736
• PubChem CID: 25218879

CALCULATED PROPERTIES

• Acid pKa: 3.604625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.791243
• LogD (pH = 7.4): 3.3493402
• Log P: 6.6955295
• Molar Refractivity: 100.9263 cm^3
• Polarizability: 41.15273 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false