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87950-39-8 molecular structure
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2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

ChemBase ID: 166742
Molecular Formular: C15H13NO6
Molecular Mass: 303.26682
Monoisotopic Mass: 303.07428714
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/1\N=C(OC1=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cc(ccc1OC(=O)C)/C=C/1\N=C(OC1=O)C
InChI:
InChI=1S/C15H13NO6/c1-8-16-12(15(19)20-8)6-11-4-5-13(21-9(2)17)14(7-11)22-10(3)18/h4-7H,1-3H3/b12-6-
InChIKey:
DMGXTEIBZJZYKU-SDQBBNPISA-N

Cite this record

CBID:166742 http://www.chembase.cn/molecule-166742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
IUPAC Traditional name
2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-1,3-oxazol-4-ylidene]methyl}phenyl acetate
Synonyms
4-[[3,4-Bis(acetyloxy)phenyl]methylene]-2-methyl-5(4H)-oxazolone
4-(3,4-Diacetoxybenzal)-2-methyl-5-oxazolone
CAS Number
87950-39-8
PubChem SID
162260875
PubChem CID
15938901

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D306875 external link Add to cart
PubChem 15938901 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15938901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2007257  LogD (pH = 7.4) 1.2007257 
Log P 1.2007257  Molar Refractivity 75.4229 cm3
Polarizability 29.081697 Å3 Polar Surface Area 91.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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