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

C14H15N2O6- — CID 2038164

IUPAC3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cc(-c2noc(CCC(=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C14H16N2O6/c1-19-9-6-8(7-10(20-2)13(9)21-3)14-15-11(22-16-14)4-5-12(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)/p-1
InChIKeyZBXYDRGUZTWARM-UHFFFAOYSA-M
MW307.28 g/mol
LogP0.44
Rot. Bonds7

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

3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 2038164) has the molecular formula C14H15N2O6- and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID2038164
Molecular FormulaC14H15N2O6-
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cc(-c2noc(CCC(=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C14H16N2O6/c1-19-9-6-8(7-10(20-2)13(9)21-3)14-15-11(22-16-14)4-5-12(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)/p-1
InChIKeyZBXYDRGUZTWARM-UHFFFAOYSA-M
XLogP0.44
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282
N-(3-methoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159529
N-(3-methoxypropyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 4887245
N-(3-chlorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2026139
N-(oxolan-2-ylmethyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3740965
N-(3-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3340996
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 2038164) is 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1cc(-c2noc(CCC(=O)[O-])n2)cc(OC)c1OC.
What is the InChIKey of 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is ZBXYDRGUZTWARM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O6/c1-19-9-6-8(7-10(20-2)13(9)21-3)14-15-11(22-16-14)4-5-12(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 307.28 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 2038164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).