5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole

C21H32N2O3 — CID 141075200

IUPAC5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole
SMILESCC(C)OC1=NN(c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)CO1
InChIInChI=1S/C21H32N2O3/c1-15(2)25-19-22-23(14-24-19)16-7-9-17(10-8-16)26-18-11-20(3,4)13-21(5,6)12-18/h7-10,15,18H,11-14H2,1-6H3
InChIKeyJFIFXTGQUJFOLI-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.16
Rot. Bonds4

About 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole

5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole (PubChem CID 141075200) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole
PubChem CID141075200
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole
SMILESCC(C)OC1=NN(c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)CO1
InChIInChI=1S/C21H32N2O3/c1-15(2)25-19-22-23(14-24-19)16-7-9-17(10-8-16)26-18-11-20(3,4)13-21(5,6)12-18/h7-10,15,18H,11-14H2,1-6H3
InChIKeyJFIFXTGQUJFOLI-UHFFFAOYSA-N
XLogP5.16
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole?
The IUPAC name of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole (CID 141075200) is 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole.
What is the SMILES notation for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole?
The canonical SMILES for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole is CC(C)OC1=NN(c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)CO1.
What is the InChIKey of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole?
The InChIKey is JFIFXTGQUJFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)25-19-22-23(14-24-19)16-7-9-17(10-8-16)26-18-11-20(3,4)13-21(5,6)12-18/h7-10,15,18H,11-14H2,1-6H3.
What are the key properties of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole?
5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole has a molecular weight of 360.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-2H-1,3,4-oxadiazole is sourced from PubChem (CID 141075200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).