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

C42H54N2O — CID 4260487

IUPAC3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3noc(-c4ccccc4-c4ccc(C5CCC(CCCCC)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C42H54N2O/c1-3-5-7-11-31-15-19-33(20-16-31)35-23-27-37(28-24-35)39-13-9-10-14-40(39)42-43-41(44-45-42)38-29-25-36(26-30-38)34-21-17-32(18-22-34)12-8-6-4-2/h9-10,13-14,23-34H,3-8,11-12,15-22H2,1-2H3
InChIKeyDYDWRMCFMYSZEQ-UHFFFAOYSA-N
MW602.91 g/mol
LogP12.78
Rot. Bonds13

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

3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole (PubChem CID 4260487) has the molecular formula C42H54N2O and a molecular weight of 602.91 g/mol. Its IUPAC name is 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
PubChem CID4260487
Molecular FormulaC42H54N2O
Molecular Weight602.91 g/mol
Exact Mass602.42
IUPAC Name3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3noc(-c4ccccc4-c4ccc(C5CCC(CCCCC)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C42H54N2O/c1-3-5-7-11-31-15-19-33(20-16-31)35-23-27-37(28-24-35)39-13-9-10-14-40(39)42-43-41(44-45-42)38-29-25-36(26-30-38)34-21-17-32(18-22-34)12-8-6-4-2/h9-10,13-14,23-34H,3-8,11-12,15-22H2,1-2H3
InChIKeyDYDWRMCFMYSZEQ-UHFFFAOYSA-N
XLogP12.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 3884067
5-[4-(4-pentylcyclohexyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 3417863
3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole
CID 101044576
5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 3304464
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
3-(4-chlorophenyl)-5-(4-pentylcyclohexyl)-1,2,4-oxadiazole
CID 3100638
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-[2-(4-fluorophenyl)quinolin-4-yl]-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 4031903

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole (CID 4260487) is 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole is CCCCCC1CCC(c2ccc(-c3noc(-c4ccccc4-c4ccc(C5CCC(CCCCC)CC5)cc4)n3)cc2)CC1.
What is the InChIKey of 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is DYDWRMCFMYSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O/c1-3-5-7-11-31-15-19-33(20-16-31)35-23-27-37(28-24-35)39-13-9-10-14-40(39)42-43-41(44-45-42)38-29-25-36(26-30-38)34-21-17-32(18-22-34)12-8-6-4-2/h9-10,13-14,23-34H,3-8,11-12,15-22H2,1-2H3.
What are the key properties of 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 602.91 g/mol, XLogP of 12.78, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 4260487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).