2-[4-(butan-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25432
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)O)cc(cc2C)C
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C22H23NO2/c1-5-14(3)16-6-8-17(9-7-16)20-12-19(22(24)25)18-11-13(2)10-15(4)21(18)23-20/h6-12,14H,5H2,1-4H3,(H,24,25)
• InChIKey: JBWQETQHHCHBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-[4-(sec-butyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-sec-Butylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420069
• PubChem SID: 160988739
• PubChem CID: 25218881

CALCULATED PROPERTIES

• Acid pKa: 3.6044643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6336913
• LogD (pH = 7.4): 3.1917892
• Log P: 6.5379796
• Molar Refractivity: 100.8739 cm^3
• Polarizability: 41.151985 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false