3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C12H12FNO4 — CID 75360745

IUPAC3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C2=NOC(C)(C(=O)O)C2)ccc1F
InChIInChI=1S/C12H12FNO4/c1-12(11(15)16)6-9(14-18-12)7-3-4-8(13)10(5-7)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyAAQNKNMAFSDHEM-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.80
Rot. Bonds3

About 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 75360745) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID75360745
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C2=NOC(C)(C(=O)O)C2)ccc1F
InChIInChI=1S/C12H12FNO4/c1-12(11(15)16)6-9(14-18-12)7-3-4-8(13)10(5-7)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyAAQNKNMAFSDHEM-UHFFFAOYSA-N
XLogP1.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 75360745) is 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is COc1cc(C2=NOC(C)(C(=O)O)C2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is AAQNKNMAFSDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-12(11(15)16)6-9(14-18-12)7-3-4-8(13)10(5-7)17-2/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 75360745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).