2-[4-(butan-2-yl)phenyl]-6-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25475
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C(CC)C)ccc(c2)Cl)C(=O)O
• Canonical SMILES: CCC(c1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C20H18ClNO2/c1-3-12(2)13-4-6-14(7-5-13)19-11-17(20(23)24)16-10-15(21)8-9-18(16)22-19/h4-12H,3H2,1-2H3,(H,23,24)
• InChIKey: VFWDFWOLNYYDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-6-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-[4-(sec-butyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-sec-Butylphenyl)-6-chloroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420109
• PubChem SID: 160988782
• PubChem CID: 25218889

CALCULATED PROPERTIES

• Acid pKa: 3.5574465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.177372
• LogD (pH = 7.4): 2.7572827
• Log P: 6.1151814
• Molar Refractivity: 95.5963 cm^3
• Polarizability: 39.411358 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