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

C12H12N2O4 — CID 689155

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWRFNXLGYERRRTO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.76
Rot. Bonds5

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

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 689155) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID689155
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWRFNXLGYERRRTO-UHFFFAOYSA-N
XLogP1.76
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 689155) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is COc1ccc(-c2noc(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is WRFNXLGYERRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 689155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).