3-[hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol

• ChemBase ID: 202093
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1(c2c(oc1)ccc(c2)O)C(c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)C(c1coc2c1cc(O)cc2)O
• InChI: InChI=1S/C16H14O3/c1-10-2-4-11(5-3-10)16(18)14-9-19-15-7-6-12(17)8-13(14)15/h2-9,16-18H,1H3
• InChIKey: KWSRPOMWDPYWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol
• IUPAC Traditional name: 3-[hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol

Database IDs

• PubChem SID: 164258003
• PubChem CID: 4370914

CALCULATED PROPERTIES

• Acid pKa: 9.428738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3590648
• LogD (pH = 7.4): 3.3550954
• Log P: 3.3591156
• Molar Refractivity: 73.0199 cm^3
• Polarizability: 29.131178 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds