4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenol

• ChemBase ID: 162318
• Molecular Formular: C22H20O2
• Molecular Mass: 316.393
• Monoisotopic Mass: 316.14632988
• SMILES: c1c(ccc(c1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O)O
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)O)/c1ccccc1
• InChI: InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
• InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenol
• Synonyms: 4,4'-(2-Phenyl-1-butenylidene)bisphenol; 1,1-Bis(4-hydroxyphenyl)-2-phenyl-1-butene

Database IDs

• CAS Number: 91221-46-4
• PubChem SID: 162256453
• PubChem CID: 63059

CALCULATED PROPERTIES

• Acid pKa: 9.050763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8829966
• LogD (pH = 7.4): 5.8735247
• Log P: 5.883118
• Molar Refractivity: 107.9103 cm^3
• Polarizability: 38.057102 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 200-202°C

Safety Information

• Storage Condition: Refrigerator