4-{[(4-hydroxyphenyl)methoxy]methyl}-2-[(4-hydroxyphenyl)methyl]phenol

• ChemBase ID: 127532
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1cc(ccc1Cc1cc(ccc1O)COCc1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)COCc1ccc(c(c1)Cc1ccc(cc1)O)O
• InChI: InChI=1S/C21H20O4/c22-19-6-1-15(2-7-19)11-18-12-17(5-10-21(18)24)14-25-13-16-3-8-20(23)9-4-16/h1-10,12,22-24H,11,13-14H2
• InChIKey: QBQNMIPDPJEZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-hydroxyphenyl)methoxy]methyl}-2-[(4-hydroxyphenyl)methyl]phenol
• IUPAC Traditional name: 4-{[(4-hydroxyphenyl)methoxy]methyl}-2-[(4-hydroxyphenyl)methyl]phenol
• Synonyms: Gastrol

Database IDs

• PubChem SID: 162221851
• PubChem CID: 636636
• Chemspider ID: 552379
• Wikipedia Title: Gastrol

CALCULATED PROPERTIES

• Acid pKa: 9.161947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7545
• LogD (pH = 7.4): 4.747151
• Log P: 4.754594
• Molar Refractivity: 97.9176 cm^3
• Polarizability: 37.45772 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true