5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid

C13H12FNO3 — CID 22937775

IUPAC5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(CCc2ccc(F)cc2)o1
InChIInChI=1S/C13H12FNO3/c1-8-15-12(13(16)17)11(18-8)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyJQVOJHYCKGTKAY-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.61
Rot. Bonds4

About 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid

5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 22937775) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID22937775
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(CCc2ccc(F)cc2)o1
InChIInChI=1S/C13H12FNO3/c1-8-15-12(13(16)17)11(18-8)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyJQVOJHYCKGTKAY-UHFFFAOYSA-N
XLogP2.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid (CID 22937775) is 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid is Cc1nc(C(=O)O)c(CCc2ccc(F)cc2)o1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is JQVOJHYCKGTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-15-12(13(16)17)11(18-8)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17).
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid?
5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 22937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).