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

C14H16N2O6 — CID 16779409

IUPAC3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1cc(OC)c(-c2noc(CCC(=O)O)n2)cc1OC
InChIInChI=1S/C14H16N2O6/c1-19-9-7-11(21-3)10(20-2)6-8(9)14-15-12(22-16-14)4-5-13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyBPYSANVXBJZAOC-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.78
Rot. Bonds7

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

3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 16779409) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID16779409
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1cc(OC)c(-c2noc(CCC(=O)O)n2)cc1OC
InChIInChI=1S/C14H16N2O6/c1-19-9-7-11(21-3)10(20-2)6-8(9)14-15-12(22-16-14)4-5-13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyBPYSANVXBJZAOC-UHFFFAOYSA-N
XLogP1.78
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 17376509
2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 16779109
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412438
3-[3-(6-methyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 136748589
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 16779409) is 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is COc1cc(OC)c(-c2noc(CCC(=O)O)n2)cc1OC.
What is the InChIKey of 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is BPYSANVXBJZAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-19-9-7-11(21-3)10(20-2)6-8(9)14-15-12(22-16-14)4-5-13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 16779409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).