2-(4-hydroxyphenyl)quinoline-4-carboxamide

• ChemBase ID: 185375
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)O)C(=O)N
• Canonical SMILES: Oc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C16H12N2O2/c17-16(20)13-9-15(10-5-7-11(19)8-6-10)18-14-4-2-1-3-12(13)14/h1-9,19H,(H2,17,20)
• InChIKey: VSDVTSRYDOSTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)quinoline-4-carboxamide
• IUPAC Traditional name: 2-(4-hydroxyphenyl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164241285
• PubChem CID: 5399880

CALCULATED PROPERTIES

• Acid pKa: 9.564078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7107148
• LogD (pH = 7.4): 2.7080994
• Log P: 2.7110512
• Molar Refractivity: 75.8028 cm^3
• Polarizability: 31.39269 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds