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

C26H32N2O2 — CID 3884067

IUPAC5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3noc(-c4ccc(OC)cc4)n3)cc2)CC1
InChIInChI=1S/C26H32N2O2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-27-26(30-28-25)23-15-17-24(29-2)18-16-23/h11-20H,3-10H2,1-2H3
InChIKeyGEQHBEABPVCLFA-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.27
Rot. Bonds8

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

5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole (PubChem CID 3884067) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
PubChem CID3884067
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3noc(-c4ccc(OC)cc4)n3)cc2)CC1
InChIInChI=1S/C26H32N2O2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-27-26(30-28-25)23-15-17-24(29-2)18-16-23/h11-20H,3-10H2,1-2H3
InChIKeyGEQHBEABPVCLFA-UHFFFAOYSA-N
XLogP7.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 4260487
5-[4-(4-pentylcyclohexyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 3417863
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
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-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
CID 3095315
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole (CID 3884067) is 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole is CCCCCC1CCC(c2ccc(-c3noc(-c4ccc(OC)cc4)n3)cc2)CC1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GEQHBEABPVCLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-27-26(30-28-25)23-15-17-24(29-2)18-16-23/h11-20H,3-10H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole?
5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 404.55 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3884067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).