2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole

C17H22N2O2 — CID 146568108

IUPAC2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(C(C)C)ccc1-c1nnc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O2/c1-11(2)14-4-5-15(12(3)10-14)17-19-18-16(21-17)13-6-8-20-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyXZKIQAVBOFRORA-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.06
Rot. Bonds3

About 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole

2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole (PubChem CID 146568108) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole
PubChem CID146568108
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(C(C)C)ccc1-c1nnc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O2/c1-11(2)14-4-5-15(12(3)10-14)17-19-18-16(21-17)13-6-8-20-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyXZKIQAVBOFRORA-UHFFFAOYSA-N
XLogP4.06
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole (CID 146568108) is 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole is Cc1cc(C(C)C)ccc1-c1nnc(C2CCOCC2)o1.
What is the InChIKey of 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole?
The InChIKey is XZKIQAVBOFRORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)14-4-5-15(12(3)10-14)17-19-18-16(21-17)13-6-8-20-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole?
2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole has a molecular weight of 286.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-propan-2-ylphenyl)-5-(oxan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 146568108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).