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

C28H36N2O — CID 101044576

IUPAC3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCC)n4)cc3)cc2)CC1
InChIInChI=1S/C28H36N2O/c1-3-5-6-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-29-27(7-4-2)31-30-28/h13-22H,3-12H2,1-2H3
InChIKeyPHPRJCWHVVHKFS-UHFFFAOYSA-N
MW416.61 g/mol
LogP8.21
Rot. Bonds9

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

3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole (PubChem CID 101044576) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole
PubChem CID101044576
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCC)n4)cc3)cc2)CC1
InChIInChI=1S/C28H36N2O/c1-3-5-6-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-29-27(7-4-2)31-30-28/h13-22H,3-12H2,1-2H3
InChIKeyPHPRJCWHVVHKFS-UHFFFAOYSA-N
XLogP8.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 58.21
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

5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 3304464
5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 3884067
3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 4260487
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
5-[4-(4-pentylcyclohexyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 3417863
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole (CID 101044576) is 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole is CCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCC)n4)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole?
The InChIKey is PHPRJCWHVVHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-3-5-6-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-29-27(7-4-2)31-30-28/h13-22H,3-12H2,1-2H3.
What are the key properties of 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole?
3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole has a molecular weight of 416.61 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 101044576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).