3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole

C22H24N2O — CID 56948659

IUPAC3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1
InChIInChI=1S/C22H24N2O/c1-4-10-18(11-5-1)21-23-20(25-24-21)14-17-22(15-8-3-9-16-22)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyVQJPAUPNWVQQSG-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.57
Rot. Bonds5

About 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole

3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole (PubChem CID 56948659) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
PubChem CID56948659
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1
InChIInChI=1S/C22H24N2O/c1-4-10-18(11-5-1)21-23-20(25-24-21)14-17-22(15-8-3-9-16-22)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyVQJPAUPNWVQQSG-UHFFFAOYSA-N
XLogP5.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole (CID 56948659) is 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole is c1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is VQJPAUPNWVQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-4-10-18(11-5-1)21-23-20(25-24-21)14-17-22(15-8-3-9-16-22)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2.
What are the key properties of 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 332.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).