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

C13H14N2O5 — CID 17376509

IUPAC3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(OC)c(-c2noc(CCC(=O)O)n2)c1
InChIInChI=1S/C13H14N2O5/c1-18-8-3-4-10(19-2)9(7-8)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyJTZJGBGCGWCINT-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.77
Rot. Bonds6

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

3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 17376509) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID17376509
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(OC)c(-c2noc(CCC(=O)O)n2)c1
InChIInChI=1S/C13H14N2O5/c1-18-8-3-4-10(19-2)9(7-8)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyJTZJGBGCGWCINT-UHFFFAOYSA-N
XLogP1.77
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166
3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
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2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008127
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
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3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
N-[2-(4-methoxyphenoxy)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330882
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
N,N-diethyl-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2019912
N-(2,5-dimethoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758426

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 17376509) is 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is COc1ccc(OC)c(-c2noc(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is JTZJGBGCGWCINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-18-8-3-4-10(19-2)9(7-8)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 17376509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).