3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C11H9ClFNO3 — CID 102725065

IUPAC3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C11H9ClFNO3/c1-11(10(15)16)5-8(14-17-11)6-3-2-4-7(12)9(6)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyVOFBKPLGCKRATB-UHFFFAOYSA-N
MW257.65 g/mol
LogP2.45
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725065) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725065
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Name3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C11H9ClFNO3/c1-11(10(15)16)5-8(14-17-11)6-3-2-4-7(12)9(6)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyVOFBKPLGCKRATB-UHFFFAOYSA-N
XLogP2.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725065) is 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2cccc(Cl)c2F)=NO1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is VOFBKPLGCKRATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c1-11(10(15)16)5-8(14-17-11)6-3-2-4-7(12)9(6)13/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 257.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).