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23405-70-1 molecular structure
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5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-hydroxy-4H-chromen-4-one

ChemBase ID: 162178
Molecular Formular: C36H28O6
Molecular Mass: 556.60392
Monoisotopic Mass: 556.18858862
SMILES and InChIs

SMILES:
c1c(cc(c2c1oc(c(c2=O)O)c1ccc(cc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
Oc1c(oc2c(c1=O)c(OCc1ccccc1)cc(c2)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C36H28O6/c37-34-33-31(41-24-27-14-8-3-9-15-27)20-30(40-23-26-12-6-2-7-13-26)21-32(33)42-36(35(34)38)28-16-18-29(19-17-28)39-22-25-10-4-1-5-11-25/h1-21,38H,22-24H2
InChIKey:
BBCSDQWALJWPNC-UHFFFAOYSA-N

Cite this record

CBID:162178 http://www.chembase.cn/molecule-162178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-hydroxy-4H-chromen-4-one
IUPAC Traditional name
5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-hydroxychromen-4-one
Synonyms
3-Hydroxy-5,7-bis(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-4H-1-benzopyran-4-one
4',5,7-Tris(benzyloxy)-3-hydroxy-flavone
5,7-Bis-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-hydroxy-4H-chromen-4-one
CAS Number
23405-70-1
PubChem SID
162256313
PubChem CID
11272906

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B410890 external link Add to cart
PubChem 11272906 external link
Data Source Data ID Price
TRC
B410890 external link Add to cart Please log in.
Data Source Data ID
PubChem 11272906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.00739  H Acceptors
H Donor LogD (pH = 5.5) 7.420831 
LogD (pH = 7.4) 7.4103746  Log P 7.420966 
Molar Refractivity 162.166 cm3 Polarizability 62.217983 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Smith, J., et al.: Bioorg. Med. Chem., 15, 5018 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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