6,8-dimethyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25452
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: n1c2c(c(cc1c1cc(OCC(C)C)ccc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: CC(COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C22H23NO3/c1-13(2)12-26-17-7-5-6-16(10-17)20-11-19(22(24)25)18-9-14(3)8-15(4)21(18)23-20/h5-11,13H,12H2,1-4H3,(H,24,25)
• InChIKey: REZZPNHDSLRTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(3-Isobutoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420082
• PubChem SID: 160988759
• PubChem CID: 1531475

CALCULATED PROPERTIES

• Acid pKa: 3.60058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0305967
• LogD (pH = 7.4): 2.5887744
• Log P: 5.935034
• Molar Refractivity: 102.2895 cm^3
• Polarizability: 41.859463 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false