4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol

• ChemBase ID: 171079
• Molecular Formular: C29H26O3
• Molecular Mass: 422.51494
• Monoisotopic Mass: 422.18819469
• SMILES: c1cc(ccc1O)/C(=C(/CCO)\c1ccccc1)/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: OCC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C29H26O3/c30-20-19-28(23-9-5-2-6-10-23)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-21-22-7-3-1-4-8-22/h1-18,30-31H,19-21H2/b29-28+
• InChIKey: LDABRHPGZLGNTB-ZQHSETAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol
• Synonyms: (E)-1-(4-Benzyloxyphenyl)-1-(4-hydroxyphenyl)-2-phenyl-1-buten-4-ol; (E)-γ-[(4-Hydroxyphenyl)[4-(phenylmethoxy)phenyl]methylene]benzenepropanol

Database IDs

• CAS Number: 176671-76-4
• PubChem SID: 164226989
• PubChem CID: 67565534

CALCULATED PROPERTIES

• Acid pKa: 9.349392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3167458
• LogD (pH = 7.4): 6.311983
• Log P: 6.316807
• Molar Refractivity: 138.9339 cm^3
• Polarizability: 50.182407 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H949425

A triphenylalkene derivative with anti-estrogenic, and anti-tumor properties.