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122549-26-2 molecular structure
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methyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate

ChemBase ID: 163774
Molecular Formular: C14H15FO3
Molecular Mass: 250.2655032
Monoisotopic Mass: 250.10052256
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C(/C(=O)OC)\C(=O)C(C)C)F
Canonical SMILES:
COC(=O)/C(=C/c1ccc(cc1)F)/C(=O)C(C)C
InChI:
InChI=1S/C14H15FO3/c1-9(2)13(16)12(14(17)18-3)8-10-4-6-11(15)7-5-10/h4-9H,1-3H3/b12-8+
InChIKey:
YDAOZDSGRPENAG-XYOKQWHBSA-N

Cite this record

CBID:163774 http://www.chembase.cn/molecule-163774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
IUPAC Traditional name
methyl (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
Synonyms
2-[(4-Fluorophenyl)methylene]-4-methyl-3-oxo-pentanoic Acid Methyl Ester
(E/Z)-4-Carboxymethyl-5-(4-fluorophenyl)-2-methyl-pent-4-en-3-one
CAS Number
122549-26-2
PubChem SID
162257909
PubChem CID
14652698

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C178750 external link Add to cart
PubChem 14652698 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 14652698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.531216  H Acceptors
H Donor LogD (pH = 5.5) 3.8184063 
LogD (pH = 7.4) 3.8184063  Log P 3.8184063 
Molar Refractivity 66.8722 cm3 Polarizability 25.406954 Å3
Polar Surface Area 43.37 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
Dichloromethane expand Show data source
Apperance
Light Yellow Oil 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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  • • Boberg, M., et al.: Drug Metab. Disposition, 25, 321 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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