5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole

C37H52N2O — CID 3100644

IUPAC5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc(C4CCC(C5CCC(CCC)CC5)CC4)no3)cc2)cc1
InChIInChI=1S/C37H52N2O/c1-3-5-6-7-8-9-11-29-14-18-31(19-15-29)33-22-26-35(27-23-33)37-38-36(39-40-37)34-24-20-32(21-25-34)30-16-12-28(10-4-2)13-17-30/h14-15,18-19,22-23,26-28,30,32,34H,3-13,16-17,20-21,24-25H2,1-2H3
InChIKeyDSUZHNYNGOHSEZ-UHFFFAOYSA-N
MW540.84 g/mol
LogP11.19
Rot. Bonds13

About 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole

5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole (PubChem CID 3100644) has the molecular formula C37H52N2O and a molecular weight of 540.84 g/mol. Its IUPAC name is 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
PubChem CID3100644
Molecular FormulaC37H52N2O
Molecular Weight540.84 g/mol
Exact Mass540.41
IUPAC Name5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc(C4CCC(C5CCC(CCC)CC5)CC4)no3)cc2)cc1
InChIInChI=1S/C37H52N2O/c1-3-5-6-7-8-9-11-29-14-18-31(19-15-29)33-22-26-35(27-23-33)37-38-36(39-40-37)34-24-20-32(21-25-34)30-16-12-28(10-4-2)13-17-30/h14-15,18-19,22-23,26-28,30,32,34H,3-13,16-17,20-21,24-25H2,1-2H3
InChIKeyDSUZHNYNGOHSEZ-UHFFFAOYSA-N
XLogP11.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole with MolForge

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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-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100648
5-(4-fluorophenyl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 141290235
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
CID 3095315
3-cyclohexyl-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 2179964
1-(5-fluoropentyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 21265136
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole (CID 3100644) is 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole is CCCCCCCCc1ccc(-c2ccc(-c3nc(C4CCC(C5CCC(CCC)CC5)CC4)no3)cc2)cc1.
What is the InChIKey of 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The InChIKey is DSUZHNYNGOHSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O/c1-3-5-6-7-8-9-11-29-14-18-31(19-15-29)33-22-26-35(27-23-33)37-38-36(39-40-37)34-24-20-32(21-25-34)30-16-12-28(10-4-2)13-17-30/h14-15,18-19,22-23,26-28,30,32,34H,3-13,16-17,20-21,24-25H2,1-2H3.
What are the key properties of 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole has a molecular weight of 540.84 g/mol, XLogP of 11.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3100644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).