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1331643-32-3 molecular structure
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4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

ChemBase ID: 167244
Molecular Formular: C24H23N3O2
Molecular Mass: 385.45832
Monoisotopic Mass: 385.17902699
SMILES and InChIs

SMILES:
c1cc(ccc1O)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCN=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=NCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
InChI:
InChI=1S/C24H23N3O2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(28)13-9-19)20-10-14-22(15-11-20)29-17-16-26-27-25/h3-15,28H,2,16-17H2,1H3/b24-23-
InChIKey:
BCHPNTIJLIFVLF-VHXPQNKSSA-N

Cite this record

CBID:167244 http://www.chembase.cn/molecule-167244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol
IUPAC Traditional name
4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol
Synonyms
4-[1-[4-(2-Azidoethoxy)phenyl]-2-phenyl-1-buten-1-yl]phenol
(E/Z)-N,N-Didesmethyl-4-hydroxy Tamoxifen 2'-Azide
CAS Number
1331643-32-3
PubChem SID
162261377
PubChem CID
71316031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D441125 external link Add to cart
PubChem 71316031 external link
Data Source Data ID Price
TRC
D441125 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.351571  H Acceptors
H Donor LogD (pH = 5.5) 6.045148 
LogD (pH = 7.4) 6.0404096  Log P 6.1592546 
Molar Refractivity 124.9774 cm3 Polarizability 44.012093 Å3
Polar Surface Area 58.89 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
Apperance
Yellow 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 - D441125 external link
Intermediate in the preparation of Tamoxifen metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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