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

• ChemBase ID: 121887
• Molecular Formular: C17H13NO
• Molecular Mass: 247.29122
• Monoisotopic Mass: 247.09971404
• SMILES: n1c2c(ccc1/C=C/c1c(O)cccc1)cccc2
• Canonical SMILES: Oc1ccccc1/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10+
• InChIKey: NXNDEWNGCMCWMA-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216240
• PubChem CID: 5725456

CALCULATED PROPERTIES

• Acid pKa: 9.297095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3871317
• LogD (pH = 7.4): 4.395226
• Log P: 4.4008374
• Molar Refractivity: 76.9679 cm^3
• Polarizability: 30.864279 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true