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

C13H14N2O4 — CID 667316

IUPAC4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-18-10-7-5-9(6-8-10)13-14-11(19-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyPUOYKXUDPRGQQQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.15
Rot. Bonds6

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

4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 667316) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID667316
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-18-10-7-5-9(6-8-10)13-14-11(19-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyPUOYKXUDPRGQQQ-UHFFFAOYSA-N
XLogP2.15
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 667316) is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is COc1ccc(-c2noc(CCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is PUOYKXUDPRGQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-10-7-5-9(6-8-10)13-14-11(19-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 667316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).