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85-95-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:161257 http://www.chembase.cn/molecule-161257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
85-95-0
PubChem SID
162255392
PubChem CID
6827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B203550 external link Add to cart
PubChem 6827 external link
Data Source Data ID Price
TRC
B203550 external link Add to cart Please log in.
Data Source Data ID
PubChem 6827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.947595  H Acceptors
H Donor LogD (pH = 5.5) 6.0972257 
LogD (pH = 7.4) 6.096018  Log P 6.097241 
Molar Refractivity 91.8068 cm3 Polarizability 35.74114 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
161-163°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B203550 external link
A nonsteroidal estrogen antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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