5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

C13H11NO4 — CID 175142552

IUPAC5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1
InChIInChI=1S/C13H11NO4/c1-7-11(13(16)17)12(18-14-7)10-5-3-9(4-6-10)8(2)15/h3-6H,1-2H3,(H,16,17)
InChIKeyPCQLACFEZQXKEO-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.55
Rot. Bonds3

About 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 175142552) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID175142552
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1
InChIInChI=1S/C13H11NO4/c1-7-11(13(16)17)12(18-14-7)10-5-3-9(4-6-10)8(2)15/h3-6H,1-2H3,(H,16,17)
InChIKeyPCQLACFEZQXKEO-UHFFFAOYSA-N
XLogP2.55
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid (CID 175142552) is 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is CC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is PCQLACFEZQXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-11(13(16)17)12(18-14-7)10-5-3-9(4-6-10)8(2)15/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 175142552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).