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MFCD06799946 molecular structure
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1-[4-(benzyloxy)phenyl]propane-1,2-dione

ChemBase ID: 74479
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

SMILES:
O(c1ccc(cc1)C(=O)C(=O)C)Cc1ccccc1
Canonical SMILES:
CC(=O)C(=O)c1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C16H14O3/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey:
OMQHAWYJRADOKS-UHFFFAOYSA-N

Cite this record

CBID:74479 http://www.chembase.cn/molecule-74479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(benzyloxy)phenyl]propane-1,2-dione
IUPAC Traditional name
1-[4-(benzyloxy)phenyl]propane-1,2-dione
Synonyms
1-(4-Benzyloxyphenyl)propane-1,2-dione
MDL Number
MFCD06799946
PubChem SID
162039398
PubChem CID
6991956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 6991956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.95074  H Acceptors
H Donor LogD (pH = 5.5) 3.386915 
LogD (pH = 7.4) 3.386915  Log P 3.386915 
Molar Refractivity 72.8826 cm3 Polarizability 28.078651 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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