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761364-34-5 molecular structure
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(2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine

ChemBase ID: 166078
Molecular Formular: C26H28ClNO
Molecular Mass: 405.95962
Monoisotopic Mass: 405.1859422
SMILES and InChIs

SMILES:
c1cc(ccc1C(=Cc1ccc(cc1)Cl)c1ccccc1)OCCN(CC)CC
Canonical SMILES:
CCN(CCOc1ccc(cc1)C(=Cc1ccc(cc1)Cl)c1ccccc1)CC
InChI:
InChI=1S/C26H28ClNO/c1-3-28(4-2)18-19-29-25-16-12-23(13-17-25)26(22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,20H,3-4,18-19H2,1-2H3
InChIKey:
KYRNNMBJPGHUBQ-UHFFFAOYSA-N

Cite this record

CBID:166078 http://www.chembase.cn/molecule-166078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
IUPAC Traditional name
(2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
Synonyms
2-[4-[2-(4-Chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethyl-ethanamine
Deschloro-4'-chloro Clomiphene Citrate
CAS Number
761364-34-5
PubChem SID
162260211
PubChem CID
71315547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288565 external link Add to cart
PubChem 71315547 external link
Data Source Data ID Price
TRC
D288565 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.596071  LogD (pH = 7.4) 5.0177593 
Log P 6.924919  Molar Refractivity 133.8498 cm3
Polarizability 48.275585 Å3 Polar Surface Area 12.47 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
Methanol 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 - D288565 external link
An impurity of of Clomiphene (C587025).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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