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164256031 molecular structure
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7-(2-oxo-2-phenylethoxy)-3-phenyl-4H-chromen-4-one

ChemBase ID: 200121
Molecular Formular: C23H16O4
Molecular Mass: 356.37074
Monoisotopic Mass: 356.10485899
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)COc1ccc2c(c1)occ(c2=O)c1ccccc1
InChI:
InChI=1S/C23H16O4/c24-21(17-9-5-2-6-10-17)15-26-18-11-12-19-22(13-18)27-14-20(23(19)25)16-7-3-1-4-8-16/h1-14H,15H2
InChIKey:
DXIWXKBMLGDNQJ-UHFFFAOYSA-N

Cite this record

CBID:200121 http://www.chembase.cn/molecule-200121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2-oxo-2-phenylethoxy)-3-phenyl-4H-chromen-4-one
IUPAC Traditional name
7-(2-oxo-2-phenylethoxy)-3-phenylchromen-4-one
PubChem SID
164256031
PubChem CID
1528478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1528478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.673222  H Acceptors
H Donor LogD (pH = 5.5) 4.4121194 
LogD (pH = 7.4) 4.4121194  Log P 4.4121194 
Molar Refractivity 102.1051 cm3 Polarizability 39.273834 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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