5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

C16H20N2O4 — CID 72875211

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2nc(C3CCOC3)no2)cc1OC
InChIInChI=1S/C16H20N2O4/c1-19-13-5-3-11(9-14(13)20-2)4-6-15-17-16(18-22-15)12-7-8-21-10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
InChIKeyFDBPRSAPQXZBRI-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.38
Rot. Bonds6

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 72875211) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID72875211
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2nc(C3CCOC3)no2)cc1OC
InChIInChI=1S/C16H20N2O4/c1-19-13-5-3-11(9-14(13)20-2)4-6-15-17-16(18-22-15)12-7-8-21-10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
InChIKeyFDBPRSAPQXZBRI-UHFFFAOYSA-N
XLogP2.38
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (CID 72875211) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is COc1ccc(CCc2nc(C3CCOC3)no2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is FDBPRSAPQXZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-19-13-5-3-11(9-14(13)20-2)4-6-15-17-16(18-22-15)12-7-8-21-10-12/h3,5,9,12H,4,6-8,10H2,1-2H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 304.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 72875211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).