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215175-83-0 molecular structure
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methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate

ChemBase ID: 159273
Molecular Formular: C18H17FO3
Molecular Mass: 300.3241832
Monoisotopic Mass: 300.11617262
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(C(=O)OC)C)c1ccc(cc1)C(=O)C)F
Canonical SMILES:
COC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)C(=O)C)C
InChI:
InChI=1S/C18H17FO3/c1-11(18(21)22-3)15-8-9-16(17(19)10-15)14-6-4-13(5-7-14)12(2)20/h4-11H,1-3H3
InChIKey:
GSUUVAORLIYLIT-UHFFFAOYSA-N

Cite this record

CBID:159273 http://www.chembase.cn/molecule-159273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate
IUPAC Traditional name
methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]propanoate
Synonyms
methyl 2-(4'-acetyl-2-fluorobiphenyl-4-yl)propanoate
4'-Acetyl-2-fluoro-α-methyl-[1,1'-biphenyl]-4-acetic Acid Methyl Ester
Methyl 2-(4’-Acetyl-2-fluoro-biphenyl-4-yl)-propionate
2-(4'-Acetyl-2-fluoro-biphenyl-4-yl)-propionic Acid Methyl Ester
CAS Number
215175-83-0
PubChem SID
162253408
PubChem CID
18693874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18693874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.01628  H Acceptors
H Donor LogD (pH = 5.5) 3.6474493 
LogD (pH = 7.4) 3.6474493  Log P 3.6474493 
Molar Refractivity 82.4646 cm3 Polarizability 32.785496 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
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
26-27°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A175825 external link
An intermediate for the synthesis of the metabolite of Flurbiprofen, an anti-inflammatory used as an analgesic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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