2-(4-butoxyphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25561
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-3-4-11-26-15-7-5-14(6-8-15)19-12-17(21(24)25)16-9-10-18(22)13(2)20(16)23-19/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)
• InChIKey: XWHBFFHZDIIBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-butoxyphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Butoxyphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422127
• PubChem SID: 160988868
• PubChem CID: 25218908

CALCULATED PROPERTIES

• Acid pKa: 3.5805674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.189369
• LogD (pH = 7.4): 2.7549112
• Log P: 6.1052527
• Molar Refractivity: 102.1825 cm^3
• Polarizability: 41.90873 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false