3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid

C13H14N2O3 — CID 54928865

IUPAC3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1ccc(-c2nnc(CCC(=O)O)o2)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)7-8)13-15-14-11(18-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyUOBZBPRCYKOUEF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.37
Rot. Bonds4

About 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid

3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 54928865) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID54928865
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1ccc(-c2nnc(CCC(=O)O)o2)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)7-8)13-15-14-11(18-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyUOBZBPRCYKOUEF-UHFFFAOYSA-N
XLogP2.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039266
3-[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908048
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450
3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929244
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929338
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908050
3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39362077
N-[(2,4-dimethylphenyl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 46590920
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 113439442

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 54928865) is 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is Cc1ccc(-c2nnc(CCC(=O)O)o2)c(C)c1.
What is the InChIKey of 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is UOBZBPRCYKOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)7-8)13-15-14-11(18-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 54928865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).