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

C25H38N2O — CID 3095325

IUPAC3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-26-24(27-28-25)22-16-12-20(13-17-22)10-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3
InChIKeyNCXLTGIZWWDXSB-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.71
Rot. Bonds11

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

3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole (PubChem CID 3095325) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
PubChem CID3095325
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-26-24(27-28-25)22-16-12-20(13-17-22)10-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3
InChIKeyNCXLTGIZWWDXSB-UHFFFAOYSA-N
XLogP7.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 4693342
5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100644
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
CID 3095315
5-(4-fluorophenyl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 141290235
5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100648
5-[3-(4-pentylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 11301774
3-cyclohexyl-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 2179964
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole (CID 3095325) is 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole is CCCCCCCc1ccc(-c2nc(C3CCC(CCCC)CC3)no2)cc1.
What is the InChIKey of 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The InChIKey is NCXLTGIZWWDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-26-24(27-28-25)22-16-12-20(13-17-22)10-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3.
What are the key properties of 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole has a molecular weight of 382.59 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3095325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).