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

• ChemBase ID: 186340
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c2c(ccc1/C=C/c1cc(c(cc1)O)OC)cccc2
• Canonical SMILES: COc1cc(/C=C/c2ccc3c(n2)cccc3)ccc1O
• InChI: InChI=1S/C18H15NO2/c1-21-18-12-13(7-11-17(18)20)6-9-15-10-8-14-4-2-3-5-16(14)19-15/h2-12,20H,1H3/b9-6+
• InChIKey: XZOWQMSJRBHFJX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242250
• PubChem CID: 5775319

CALCULATED PROPERTIES

• Acid pKa: 9.937212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2291656
• LogD (pH = 7.4): 4.2417364
• Log P: 4.243166
• Molar Refractivity: 83.4311 cm^3
• Polarizability: 33.320885 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds