7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25571
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C20H18ClNO2/c1-3-4-13-5-7-14(8-6-13)18-11-16(20(23)24)15-9-10-17(21)12(2)19(15)22-18/h5-11H,3-4H2,1-2H3,(H,23,24)
• InChIKey: QCBWPZTUSNRQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422137
• PubChem SID: 160988878
• PubChem CID: 25218915

CALCULATED PROPERTIES

• Acid pKa: 3.580364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4256725
• LogD (pH = 7.4): 2.991232
• Log P: 6.3415837
• Molar Refractivity: 96.0889 cm^3
• Polarizability: 39.336586 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