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

C12H12N2O4 — CID 54929244

IUPAC3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1ccc(-c2nnc(CCC(=O)O)o2)cc1O
InChIInChI=1S/C12H12N2O4/c1-7-2-3-8(6-9(7)15)12-14-13-10(18-12)4-5-11(16)17/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyGPSSFZDUHSUZOZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.77
Rot. Bonds4

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

3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 54929244) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID54929244
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1ccc(-c2nnc(CCC(=O)O)o2)cc1O
InChIInChI=1S/C12H12N2O4/c1-7-2-3-8(6-9(7)15)12-14-13-10(18-12)4-5-11(16)17/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyGPSSFZDUHSUZOZ-UHFFFAOYSA-N
XLogP1.77
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965876
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929197
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
3-[5-(4-propylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 94692581
3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54928865
3-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107980690
3-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 63186938
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
3-[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908048
4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 54929244) is 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is Cc1ccc(-c2nnc(CCC(=O)O)o2)cc1O.
What is the InChIKey of 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is GPSSFZDUHSUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-2-3-8(6-9(7)15)12-14-13-10(18-12)4-5-11(16)17/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 54929244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).