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131-87-3 molecular structure
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1-methoxy-4-{4-[1-(4-methoxyphenyl)ethyl]hexan-3-yl}benzene

ChemBase ID: 161258
Molecular Formular: C22H30O2
Molecular Mass: 326.4724
Monoisotopic Mass: 326.2245802
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(C(C(c1ccc(cc1)OC)C)CC)CC)OC
Canonical SMILES:
COc1ccc(cc1)C(C(C(c1ccc(cc1)OC)CC)CC)C
InChI:
InChI=1S/C22H30O2/c1-6-21(16(3)17-8-12-19(23-4)13-9-17)22(7-2)18-10-14-20(24-5)15-11-18/h8-16,21-22H,6-7H2,1-5H3
InChIKey:
HRTJXPLKDGPKLQ-UHFFFAOYSA-N

Cite this record

CBID:161258 http://www.chembase.cn/molecule-161258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-4-{4-[1-(4-methoxyphenyl)ethyl]hexan-3-yl}benzene
IUPAC Traditional name
1-methoxy-4-{4-[1-(4-methoxyphenyl)ethyl]hexan-3-yl}benzene
Synonyms
Octestrol Dimethyl Ether
2,4-Di(p-anisyl)-3-ethylhexane
2,4-Di(p-methoxyphenyl)-3-ethylhexane
3-Ethyl-2,4-bis(p-methoxyphenyl)hexane
Benzestrol Dimethyl Ether
CAS Number
131-87-3
PubChem SID
162255393
PubChem CID
71313697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B203555 external link Add to cart
PubChem 71313697 external link
Data Source Data ID Price
TRC
B203555 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.389029  LogD (pH = 7.4) 6.389029 
Log P 6.389029  Molar Refractivity 100.7714 cm3
Polarizability 39.582497 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colorless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B203555 external link
Benzestrol (B203550) derivative. 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 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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