[3-methoxy-4-(3-phenylpropoxy)phenyl]methanol

• ChemBase ID: 247019
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1(c(ccc(c1)CO)OCCCc1ccccc1)OC
• Canonical SMILES: COc1cc(CO)ccc1OCCCc1ccccc1
• InChI: InChI=1S/C17H20O3/c1-19-17-12-15(13-18)9-10-16(17)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3
• InChIKey: JEKAFPWFMDEQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(3-phenylpropoxy)phenyl]methanol
• IUPAC Traditional name: [3-methoxy-4-(3-phenylpropoxy)phenyl]methanol
• Synonyms: [3-methoxy-4-(3-phenylpropoxy)phenyl]methanol

Database IDs

• PubChem SID: 164302929
• PubChem CID: 28562220

CALCULATED PROPERTIES

• Acid pKa: 14.95105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3482566
• LogD (pH = 7.4): 3.3482566
• Log P: 3.3482566
• Molar Refractivity: 79.7689 cm^3
• Polarizability: 31.025085 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.238

Product Information

• Purity: 95%