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1179998-29-8 molecular structure
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7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-4H-chromen-4-one

ChemBase ID: 166945
Molecular Formular: C29H22O4
Molecular Mass: 434.48258
Monoisotopic Mass: 434.15180918
SMILES and InChIs

SMILES:
c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=c1c(coc2c1ccc(c2)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C29H22O4/c30-29-26-16-15-25(32-19-22-9-5-2-6-10-22)17-28(26)33-20-27(29)23-11-13-24(14-12-23)31-18-21-7-3-1-4-8-21/h1-17,20H,18-19H2
InChIKey:
MVQWSXAAXGFMND-UHFFFAOYSA-N

Cite this record

CBID:166945 http://www.chembase.cn/molecule-166945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-4H-chromen-4-one
IUPAC Traditional name
7-(benzyloxy)-3-[4-(benzyloxy)phenyl]chromen-4-one
Synonyms
7-(Phenylmethoxy)-3-[4-(phenylmethoxy)phenyl]-1-benzopyran-4-one
7-(benzyloxy)-3-[4-(benzyloxy)phenyl]-1-benzopyran-4-one
7,4'-Dibenzyl Daidzein
CAS Number
1179998-29-8
PubChem SID
162261078
PubChem CID
71315932

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D422725 external link Add to cart
PubChem 71315932 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.471172  LogD (pH = 7.4) 6.471172 
Log P 6.471172  Molar Refractivity 127.8918 cm3
Polarizability 49.5093 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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