4-[4-(4-hydroxyphenyl)(2,2,5,5-2H4)hexan-3-yl]phenol

• ChemBase ID: 169965
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: c1c(ccc(c1)C(C(c1ccc(cc1)O)CC)CC)O
• Canonical SMILES: CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O
• InChI: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
• InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-hydroxyphenyl)(2,2,5,5-^2H₄)hexan-3-yl]phenol
• IUPAC Traditional name: 4-[4-(4-hydroxyphenyl)(2,2,5,5-^2H₄)hexan-3-yl]phenol
• Synonyms: 4,4'-[1,2-(Diethyl-d4)-1,2-ethanediyl]bisphenol; meso-3,4-Di(p-hydroxyphenyl)-n-hexane-d4; Cycloestrol-d4; Erythrohexestrol-d4; Estrifar-d4; Estronal-d4; meso-Hexestrol-d4; Hexestrol-d4

Database IDs

• PubChem SID: 162264097
• PubChem CID: 46781694

CALCULATED PROPERTIES

• Acid pKa: 9.926587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3656373
• LogD (pH = 7.4): 5.36437
• Log P: 5.3656535
• Molar Refractivity: 82.6572 cm^3
• Polarizability: 32.049965 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H295303

Estrogen; antineoplastic (hormonal).

REFERENCES

• Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 11, 347 (1982)