4-[(E)-2-(quinolin-2-yl)ethenyl]phenol

• ChemBase ID: 256258
• Molecular Formular: C17H13NO
• Molecular Mass: 247.29122
• Monoisotopic Mass: 247.09971404
• SMILES: n1c2c(ccc1/C=C/c1ccc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H13NO/c19-16-11-6-13(7-12-16)5-9-15-10-8-14-3-1-2-4-17(14)18-15/h1-12,19H/b9-5+
• InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(quinolin-2-yl)ethenyl]phenol
• IUPAC Traditional name: 4-[(E)-2-(quinolin-2-yl)ethenyl]phenol
• Synonyms: 4-[(E)-2-quinolin-2-ylvinyl]phenol

Database IDs

• MDL Number: MFCD01540038
• PubChem SID: 164312168
• PubChem CID: 5377144

CALCULATED PROPERTIES

• Acid pKa: 9.469751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3867803
• LogD (pH = 7.4): 4.3969965
• Log P: 4.4008374
• Molar Refractivity: 76.9679 cm^3
• Polarizability: 30.861889 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%