2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol

• ChemBase ID: 305707
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c1(ccc(c(c1)O)CCCc1ccc(cc1)O)OC
• Canonical SMILES: COc1ccc(c(c1)O)CCCc1ccc(cc1)O
• InChI: InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
• InChIKey: MSNVBURPCQDLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
• IUPAC Traditional name: 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
• Synonyms: Broussonin A

Database IDs

• CAS Number: 73731-87-0

CALCULATED PROPERTIES

• Acid pKa: 9.617754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1893425
• LogD (pH = 7.4): 4.186765
• Log P: 4.1893754
• Molar Refractivity: 75.4222 cm^3
• Polarizability: 29.018717 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder