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23246-80-2 molecular structure
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7-(acetyloxy)-8-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl acetate

ChemBase ID: 304230
Molecular Formular: C20H16O7
Molecular Mass: 368.33684
Monoisotopic Mass: 368.08960285
SMILES and InChIs

SMILES:
c1(cc(c2c(c1OC)oc(cc2=O)c1ccccc1)OC(=O)C)OC(=O)C
Canonical SMILES:
COc1c(OC(=O)C)cc(c2c1oc(cc2=O)c1ccccc1)OC(=O)C
InChI:
InChI=1S/C20H16O7/c1-11(21)25-16-10-17(26-12(2)22)19(24-3)20-18(16)14(23)9-15(27-20)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKey:
MPPVJYIDQFOAJU-UHFFFAOYSA-N

Cite this record

CBID:304230 http://www.chembase.cn/molecule-304230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(acetyloxy)-8-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl acetate
IUPAC Traditional name
7-(acetyloxy)-8-methoxy-4-oxo-2-phenylchromen-5-yl acetate
Synonyms
NPD
5,7-Diacetoxy-8-methoxyflavone
CAS Number
23246-80-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00349
Data Source Data ID Price
BioBioPha
BBP00349 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.911907  H Acceptors
H Donor LogD (pH = 5.5) 2.0242357 
LogD (pH = 7.4) 2.0242357  Log P 2.0242357 
Molar Refractivity 95.6992 cm3 Polarizability 36.698353 Å3
Polar Surface Area 88.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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