2-[4-(butan-2-yl)phenyl]-8-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25576
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)O)cccc2Cl
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C20H18ClNO2/c1-3-12(2)13-7-9-14(10-8-13)18-11-16(20(23)24)15-5-4-6-17(21)19(15)22-18/h4-12H,3H2,1-2H3,(H,23,24)
• InChIKey: FQVMBVAIHQHJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-8-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-[4-(sec-butyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-sec-Butylphenyl)-8-chloroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422142
• PubChem SID: 160988883
• PubChem CID: 25218916

CALCULATED PROPERTIES

• Log P: 6.1151814
• Molar Refractivity: 95.5963 cm^3
• Polarizability: 39.438316 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 3.5624192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.183267
• LogD (pH = 7.4): 2.7592847

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false