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MFCD09871281 molecular structure
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2-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid

ChemBase ID: 35244
Molecular Formular: C15H14FNO3
Molecular Mass: 275.2749632
Monoisotopic Mass: 275.09577153
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C(=O)C)c1ccc(cc1)F)CC(=O)O
Canonical SMILES:
Fc1ccc(cc1)c1cc(c(n1CC(=O)O)C)C(=O)C
InChI:
InChI=1S/C15H14FNO3/c1-9-13(10(2)18)7-14(17(9)8-15(19)20)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,19,20)
InChIKey:
VIASZBWVLWKWSG-UHFFFAOYSA-N

Cite this record

CBID:35244 http://www.chembase.cn/molecule-35244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid
IUPAC Traditional name
[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
Synonyms
[3-Acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid
MDL Number
MFCD09871281
PubChem SID
160998551
PubChem CID
25219636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038017 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.009056  H Acceptors
H Donor LogD (pH = 5.5) 0.72113764 
LogD (pH = 7.4) -0.9319259  Log P 2.2219265 
Molar Refractivity 72.5807 cm3 Polarizability 28.329811 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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