4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid

C12H11NO3 — CID 15354516

IUPAC4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
SMILESCc1noc(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyGDLMOSFOLPYNIR-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.66
Rot. Bonds2

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid

4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid (PubChem CID 15354516) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
PubChem CID15354516
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
SMILESCc1noc(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyGDLMOSFOLPYNIR-UHFFFAOYSA-N
XLogP2.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
5-Methyl-3-phenylisoxazole-4-carboxylic acid
CID 14343
3,5-Dimethyl-4-phenylisoxazole
CID 5325760
(5-Phenyl-1,2-oxazol-3-yl)methanol
CID 1481082
3-Methyl-5-phenylisoxazole
CID 136804
5-Phenyl-3-isoxazolecarboxylic acid
CID 151916
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
3-Phenylisoxazole-5-carboxylic Acid
CID 737474
2-{[(Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid
CID 2561712
5-(4-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1096392
5-Methyl-3-phenyl-1,2-oxazole
CID 136803
3,4-Diphenyl-5-ethylisoxazole
CID 10377376

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid (CID 15354516) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid is Cc1noc(C)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The InChIKey is GDLMOSFOLPYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)12(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid is sourced from PubChem (CID 15354516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).