2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid

C12H8FNO4 — CID 90337835

IUPAC2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H8FNO4/c1-6(15)11-14-9(12(16)17)10(18-11)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyICSHUSGAHMFULJ-UHFFFAOYSA-N
MW249.20 g/mol
LogP2.38
Rot. Bonds3

About 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid

2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 90337835) has the molecular formula C12H8FNO4 and a molecular weight of 249.20 g/mol. Its IUPAC name is 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID90337835
Molecular FormulaC12H8FNO4
Molecular Weight249.20 g/mol
Exact Mass249.04
IUPAC Name2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H8FNO4/c1-6(15)11-14-9(12(16)17)10(18-11)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyICSHUSGAHMFULJ-UHFFFAOYSA-N
XLogP2.38
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid (CID 90337835) is 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid is CC(=O)c1nc(C(=O)O)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is ICSHUSGAHMFULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO4/c1-6(15)11-14-9(12(16)17)10(18-11)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17).
What are the key properties of 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 249.20 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 90337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).