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872131-45-8 molecular structure
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(2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

ChemBase ID: 176101
Molecular Formular: C22H18O3
Molecular Mass: 330.37652
Monoisotopic Mass: 330.12559444
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)/C=C/c1ccccc1)O)OCc1ccccc1
Canonical SMILES:
O=C(c1cc(OCc2ccccc2)ccc1O)/C=C/c1ccccc1
InChI:
InChI=1S/C22H18O3/c23-21(13-11-17-7-3-1-4-8-17)20-15-19(12-14-22(20)24)25-16-18-9-5-2-6-10-18/h1-15,24H,16H2/b13-11+
InChIKey:
LYKZDRDBDNAWGK-ACCUITESSA-N

Cite this record

CBID:176101 http://www.chembase.cn/molecule-176101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
IUPAC Traditional name
(2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
Synonyms
5’-Benzyloxy-2’-hydroxychalcone
1-(5-Benzyloxy-2-hydroxy-phenyl)-3-phenyl-propenone
(2E)-1-[2-Hydroxy-4-(phenylmethoxy)phenyl]-3-phenyl-2-propen-1-one
3-Oxo-1-phenyl-3-(2'-hydroxy-5-benzyloxyphenyl)propene
CAS Number
872131-45-8
PubChem SID
164232011
PubChem CID
10925552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O870100 external link Add to cart
PubChem 10925552 external link
Data Source Data ID Price
TRC
O870100 external link Add to cart Please log in.
Data Source Data ID
PubChem 10925552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.592361  H Acceptors
H Donor LogD (pH = 5.5) 5.803213 
LogD (pH = 7.4) 5.7767196  Log P 5.8035617 
Molar Refractivity 99.9337 cm3 Polarizability 38.071053 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
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
90-92°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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