4-(2-{4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl}propan-2-yl)phenol

• ChemBase ID: 287039
• Molecular Formular: C29H28O3
• Molecular Mass: 424.53082
• Monoisotopic Mass: 424.20384476
• SMILES: CC(C)(c1ccc(O)cc1)c1ccc(cc1)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C)(C)C
• InChI: InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3
• InChIKey: WXYSZTISEJBRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl}propan-2-yl)phenol
• IUPAC Traditional name: 4-(2-{4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl}propan-2-yl)phenol
• Synonyms: 4,4'-(1-(4-(2-(4-Hydroxyphenyl)propan-2-yl)phenyl)ethane-1,1-diyl)diphenol

Database IDs

• CAS Number: 110726-28-8
• MDL Number: MFCD00191685
• PubChem SID: 180672570
• PubChem CID: 634278

CALCULATED PROPERTIES

• Acid pKa: 9.520834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 7.5540333
• LogD (pH = 7.4): 7.5508094
• Log P: 7.5540743
• Molar Refractivity: 140.99 cm^3
• Polarizability: 50.014984 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%