2-methoxy-6-[(E)-2-(pyridin-2-yl)ethenyl]phenol

• ChemBase ID: 121896
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=C\c1ncccc1)/c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)/C=C/c1ccccn1
• InChI: InChI=1S/C14H13NO2/c1-17-13-7-4-5-11(14(13)16)8-9-12-6-2-3-10-15-12/h2-10,16H,1H3/b9-8+
• InChIKey: GGIVUCSCCYLKPR-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[(E)-2-(pyridin-2-yl)ethenyl]phenol
• IUPAC Traditional name: 2-methoxy-6-[(E)-2-(pyridin-2-yl)ethenyl]phenol
• Synonyms: (E)-2-methoxy-6-(2-(pyridin-2-yl)vinyl)phenol

Database IDs

• PubChem SID: 162216249
• PubChem CID: 6517426

CALCULATED PROPERTIES

• Acid pKa: 9.799807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8113773
• LogD (pH = 7.4): 2.865362
• Log P: 2.8678389
• Molar Refractivity: 67.3529 cm^3
• Polarizability: 25.74423 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true