5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole

C16H22N2O2 — CID 78878284

IUPAC5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(C)c(OCc2noc(C(C)(C)C)n2)c1
InChIInChI=1S/C16H22N2O2/c1-10-7-11(2)12(3)13(8-10)19-9-14-17-15(20-18-14)16(4,5)6/h7-8H,9H2,1-6H3
InChIKeyCGFSXVTYNSQSOO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.87
Rot. Bonds3

About 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole

5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 78878284) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID78878284
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(C)c(OCc2noc(C(C)(C)C)n2)c1
InChIInChI=1S/C16H22N2O2/c1-10-7-11(2)12(3)13(8-10)19-9-14-17-15(20-18-14)16(4,5)6/h7-8H,9H2,1-6H3
InChIKeyCGFSXVTYNSQSOO-UHFFFAOYSA-N
XLogP3.87
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole (CID 78878284) is 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole is Cc1cc(C)c(C)c(OCc2noc(C(C)(C)C)n2)c1.
What is the InChIKey of 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is CGFSXVTYNSQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10-7-11(2)12(3)13(8-10)19-9-14-17-15(20-18-14)16(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 274.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78878284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).