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119757-57-2 molecular structure
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4-{1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol

ChemBase ID: 164280
Molecular Formular: C24H23ClO2
Molecular Mass: 378.89122
Monoisotopic Mass: 378.13865766
SMILES and InChIs

SMILES:
c1cc(ccc1O)/C(=C(/c1ccccc1)\CC)/c1ccc(cc1)OCCCl
Canonical SMILES:
ClCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
InChI:
InChI=1S/C24H23ClO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17H2,1H3
InChIKey:
QDLAEGCSWYNGSD-UHFFFAOYSA-N

Cite this record

CBID:164280 http://www.chembase.cn/molecule-164280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol
IUPAC Traditional name
4-{1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol
Synonyms
4-[1-[4-(2-Chloroethoxy)phenyl]-2-phenyl-1-butenyl]-phenol
(E/Z)-1-[4-(2-Chloroethoxy)phenyl]-1-(4-hydroxyphenyl)-2-phenyl-1-butene
CAS Number
119757-57-2
PubChem SID
162258415
PubChem CID
6372844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365785 external link Add to cart
PubChem 6372844 external link
Data Source Data ID Price
TRC
C365785 external link Add to cart Please log in.
Data Source Data ID
PubChem 6372844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.351567  H Acceptors
H Donor LogD (pH = 5.5) 6.6934414 
LogD (pH = 7.4) 6.6887026  Log P 6.693502 
Molar Refractivity 121.7359 cm3 Polarizability 43.581112 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
125-128°C expand Show data source
Storage Condition
-20°C Freezer 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 - C365785 external link
An intermediate in the syntheis of a metabolite of the anti-cancer drug Tamoxifen.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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