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1189450-87-0 molecular structure
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1-{2-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}-3-phenylpropan-1-one

ChemBase ID: 168127
Molecular Formular: C18H18O3
Molecular Mass: 282.33372
Monoisotopic Mass: 282.12559444
SMILES and InChIs

SMILES:
c1cccc(c1C(=O)CCc1ccccc1)OCC1OC1
Canonical SMILES:
O=C(c1ccccc1OCC1CO1)CCc1ccccc1
InChI:
InChI=1S/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2
InChIKey:
AUZMQKJKLUZHBY-UHFFFAOYSA-N

Cite this record

CBID:168127 http://www.chembase.cn/molecule-168127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}-3-phenylpropan-1-one
IUPAC Traditional name
1-{2-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}-3-phenylpropan-1-one
Synonyms
1-[2-(Oxiranylmethoxy-d5)phenyl]-3-phenyl-1-propanone
2-[[2-(3-Phenylpropanoyl)phenoxy]methyl]oxirane-d5
Propafenone Imp. C (EP)-d5
2'-(2,3-Epoxypropoxy)-3-phenylpropiophenone-d5
CAS Number
1189450-87-0
PubChem SID
162262259
PubChem CID
45039146

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E589702 external link Add to cart
PubChem 45039146 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 45039146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.332642  H Acceptors
H Donor LogD (pH = 5.5) 3.4933972 
LogD (pH = 7.4) 3.4933972  Log P 3.4933972 
Molar Refractivity 80.9916 cm3 Polarizability 31.666672 Å3
Polar Surface Area 38.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dimethylformamide expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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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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