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66320-32-9 molecular structure
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4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl acetate

ChemBase ID: 167291
Molecular Formular: C20H22O3
Molecular Mass: 310.38688
Monoisotopic Mass: 310.15689456
SMILES and InChIs

SMILES:
C(=C(\CC)/c1ccc(cc1)O)(/CC)\c1ccc(cc1)OC(=O)C
Canonical SMILES:
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)OC(=O)C
InChI:
InChI=1S/C20H22O3/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21/h6-13,22H,4-5H2,1-3H3/b20-19+
InChIKey:
KRQVPGASQFBKSX-FMQUCBEESA-N

Cite this record

CBID:167291 http://www.chembase.cn/molecule-167291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl acetate
IUPAC Traditional name
4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl acetate
Synonyms
(E)-4-[2-[4-(Acetyloxy)phenyl]-1-ethyl-1-butenyl]-phenol
trans-Diethyl Stilbestrol Acetate
CAS Number
66320-32-9
PubChem SID
162261424
PubChem CID
71316043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D445015 external link Add to cart
PubChem 71316043 external link
Data Source Data ID Price
TRC
D445015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.430178  H Acceptors
H Donor LogD (pH = 5.5) 5.104658 
LogD (pH = 7.4) 5.1007004  Log P 5.104709 
Molar Refractivity 92.3921 cm3 Polarizability 35.91808 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Solid 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 - D445015 external link
A synthetic, nonsteroidal estrogen derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • White, W. A. et. al.: J. Agric. Food Chem. 19(2)
  • • 388-390 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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