5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole

C22H32N2O2 — CID 3095315

IUPAC5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-17-8-10-18(11-9-17)21-23-22(26-24-21)19-12-14-20(15-13-19)25-16-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyMRIGWDAYHACJIA-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.38
Rot. Bonds9

About 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole

5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 3095315) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
PubChem CID3095315
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-17-8-10-18(11-9-17)21-23-22(26-24-21)19-12-14-20(15-13-19)25-16-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyMRIGWDAYHACJIA-UHFFFAOYSA-N
XLogP6.38
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095325
3-(4-hexylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 4693342
5-(4-fluorophenyl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 141290235
5-[3-(4-pentylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 11301774
5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100648
3-cyclohexyl-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 2179964
5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100644
5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572237
5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 3884067
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
5-(4-ethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72925037
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole (CID 3095315) is 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole is CCCCOc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is MRIGWDAYHACJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-7-17-8-10-18(11-9-17)21-23-22(26-24-21)19-12-14-20(15-13-19)25-16-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3.
What are the key properties of 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole?
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 356.51 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3095315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).