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

C14H16N2O3 — CID 54929386

IUPAC4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cc(C)cc(-c2nnc(CCCC(=O)O)o2)c1
InChIInChI=1S/C14H16N2O3/c1-9-6-10(2)8-11(7-9)14-16-15-12(19-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyGUSSQWKPKXHOTL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.76
Rot. Bonds5

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

4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 54929386) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID54929386
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cc(C)cc(-c2nnc(CCCC(=O)O)o2)c1
InChIInChI=1S/C14H16N2O3/c1-9-6-10(2)8-11(7-9)14-16-15-12(19-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyGUSSQWKPKXHOTL-UHFFFAOYSA-N
XLogP2.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 114822230
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
CID 86073522
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 54929386) is 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1cc(C)cc(-c2nnc(CCCC(=O)O)o2)c1.
What is the InChIKey of 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is GUSSQWKPKXHOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-6-10(2)8-11(7-9)14-16-15-12(19-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 54929386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).