5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

C12H9ClFNO5 — CID 117485824

IUPAC5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(Cl)cc(-c2cc(C(=O)O)no2)c(OC)c1F
InChIInChI=1S/C12H9ClFNO5/c1-18-10-5(3-6(13)11(19-2)9(10)14)8-4-7(12(16)17)15-20-8/h3-4H,1-2H3,(H,16,17)
InChIKeyKNRAPQONSPCDKG-UHFFFAOYSA-N
MW301.66 g/mol
LogP2.85
Rot. Bonds4

About 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117485824) has the molecular formula C12H9ClFNO5 and a molecular weight of 301.66 g/mol. Its IUPAC name is 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117485824
Molecular FormulaC12H9ClFNO5
Molecular Weight301.66 g/mol
Exact Mass301.02
IUPAC Name5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(Cl)cc(-c2cc(C(=O)O)no2)c(OC)c1F
InChIInChI=1S/C12H9ClFNO5/c1-18-10-5(3-6(13)11(19-2)9(10)14)8-4-7(12(16)17)15-20-8/h3-4H,1-2H3,(H,16,17)
InChIKeyKNRAPQONSPCDKG-UHFFFAOYSA-N
XLogP2.85
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 117485824) is 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is COc1c(Cl)cc(-c2cc(C(=O)O)no2)c(OC)c1F.
What is the InChIKey of 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is KNRAPQONSPCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO5/c1-18-10-5(3-6(13)11(19-2)9(10)14)8-4-7(12(16)17)15-20-8/h3-4H,1-2H3,(H,16,17).
What are the key properties of 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 301.66 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117485824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).