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

C29H38N2O — CID 3304464

IUPAC5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCCC)n4)cc3)cc2)CC1
InChIInChI=1S/C29H38N2O/c1-3-5-7-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(21-19-26)29-30-28(32-31-29)9-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyZRMAUUXSJNTAEJ-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.60
Rot. Bonds10

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

5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole (PubChem CID 3304464) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
PubChem CID3304464
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCCC)n4)cc3)cc2)CC1
InChIInChI=1S/C29H38N2O/c1-3-5-7-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(21-19-26)29-30-28(32-31-29)9-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyZRMAUUXSJNTAEJ-UHFFFAOYSA-N
XLogP8.60
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.60
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-[4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,2,4-oxadiazole
CID 101044576
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
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-[4-(4-pentylcyclohexyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 3417863
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
3-(4-chlorophenyl)-5-(4-pentylcyclohexyl)-1,2,4-oxadiazole
CID 3100638
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole (CID 3304464) is 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole is CCCCCC1CCC(c2ccc(-c3ccc(-c4noc(CCCC)n4)cc3)cc2)CC1.
What is the InChIKey of 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is ZRMAUUXSJNTAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-3-5-7-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(21-19-26)29-30-28(32-31-29)9-6-4-2/h14-23H,3-13H2,1-2H3.
What are the key properties of 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole?
5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 430.64 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3304464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).