2,4-bis[(4-hydroxyphenyl)methyl]phenol

• ChemBase ID: 125220
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1cc(O)ccc1Cc1cc(ccc1O)Cc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)O)O
• InChI: InChI=1S/C20H18O3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13,21-23H,11-12H2
• InChIKey: YQOVRUAPWCGSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis[(4-hydroxyphenyl)methyl]phenol
• IUPAC Traditional name: 2,4-bis[(4-hydroxyphenyl)methyl]phenol
• Synonyms: 2,4-Bis(4-hydroxybenzyl) phenol

Database IDs

• CAS Number: 34826-64-7
• PubChem SID: 162219570
• PubChem CID: 193195
• Wikipedia Title: 2,4-Bis(4-hydroxybenzyl)_phenol

CALCULATED PROPERTIES

• Acid pKa: 9.674843
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.246109
• LogD (pH = 7.4): 5.2438464
• Log P: 5.246138
• Molar Refractivity: 91.4751 cm^3
• Polarizability: 34.865555 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false