3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid

C13H12FNO3 — CID 117375400

IUPAC3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(-c2cc(C(=O)O)on2)ccc1F
InChIInChI=1S/C13H12FNO3/c1-7(2)9-5-8(3-4-10(9)14)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyMCPSFUZATIARLJ-UHFFFAOYSA-N
MW249.24 g/mol
LogP3.30
Rot. Bonds3

About 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid

3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117375400) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117375400
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(-c2cc(C(=O)O)on2)ccc1F
InChIInChI=1S/C13H12FNO3/c1-7(2)9-5-8(3-4-10(9)14)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyMCPSFUZATIARLJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117418369
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117433603
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117488801

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117375400) is 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid is CC(C)c1cc(-c2cc(C(=O)O)on2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is MCPSFUZATIARLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7(2)9-5-8(3-4-10(9)14)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).