5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C17H22N2O4 — CID 847024

IUPAC5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)16-18-17(23-19-16)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyVONITYIPLRGGIQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.81
Rot. Bonds5

About 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 847024) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID847024
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)16-18-17(23-19-16)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyVONITYIPLRGGIQ-UHFFFAOYSA-N
XLogP3.81
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 847024) is 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VONITYIPLRGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)16-18-17(23-19-16)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 318.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).