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

• ChemBase ID: 25431
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H23NO2/c1-13-10-14(2)20-17(11-13)18(21(24)25)12-19(23-20)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3,(H,24,25)
• InChIKey: PPDVWLBSLJOYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420068
• PubChem SID: 160988738
• PubChem CID: 4439251

CALCULATED PROPERTIES

• Acid pKa: 3.6043565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.489168
• LogD (pH = 7.4): 3.0472665
• Log P: 6.393458
• Molar Refractivity: 100.748 cm^3
• Polarizability: 41.151375 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