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

C13H14N2O4 — CID 5307115

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyWKJJPENOGQVARC-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.15
Rot. Bonds6

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

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 5307115) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID5307115
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyWKJJPENOGQVARC-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 ≤ 500262.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl)propanoic acid
CID 689155
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 2020010
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 3710985
N-cyclopropyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 15992673
4-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 667316
2-(3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl)acetic acid
CID 22343321
(E)-3-fluoro-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512034
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512036
(Z)-3-fluoro-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369026
(Z)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369035
3-[3-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 666760
3-[3-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 667125

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 5307115) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is CCOc1ccc(-c2noc(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is WKJJPENOGQVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 262.26 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 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 5307115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).