4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol

• ChemBase ID: 161257
• Molecular Formular: C20H26O2
• Molecular Mass: 298.41924
• Monoisotopic Mass: 298.19328007
• SMILES: c1c(ccc(c1)C(C(C(c1ccc(cc1)O)C)CC)CC)O
• Canonical SMILES: CCC(C(c1ccc(cc1)O)CC)C(c1ccc(cc1)O)C
• InChI: InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3
• InChIKey: DUTFBSAKKUNBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol
• IUPAC Traditional name: 4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol
• Synonyms: 4,4'-(1,2-Diethyl-3-methyl-1,3-propanediyl)bisphenol; 3-Ethyl-2,4-bis(p-hydroxyphenyl)hexane; Chemestrogen; NSC 408889; Octestrol; Octoestrol; Octofollin; Oktestrol; Benzoestrol

Database IDs

• CAS Number: 85-95-0
• PubChem SID: 162255392
• PubChem CID: 6827

CALCULATED PROPERTIES

• Acid pKa: 9.947595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0972257
• LogD (pH = 7.4): 6.096018
• Log P: 6.097241
• Molar Refractivity: 91.8068 cm^3
• Polarizability: 35.74114 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 161-163°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B203550

A nonsteroidal estrogen antagonist.

REFERENCES

• Gladek, A., et al.: J. Biol. Chem., 264, 16847 (1989)
• Han, X., et al.: Cancer Res., 52, 1360 (1989)
• Williams, G., et al.: Carcinogenesis, 14, 315 (1989)
• Coradini, D., et al.: Anticancer Res., 14, 1059 (1989)