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

C25H29ClN2O — CID 3095305

IUPAC2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)CC1
InChIInChI=1S/C25H29ClN2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-27-28-25(29-24)22-14-16-23(26)17-15-22/h10-19H,2-9H2,1H3
InChIKeyCFPBWUPBYZIVNA-UHFFFAOYSA-N
MW408.97 g/mol
LogP7.91
Rot. Bonds7

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

2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole (PubChem CID 3095305) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole
PubChem CID3095305
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC Name2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCC1CCC(c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)CC1
InChIInChI=1S/C25H29ClN2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-27-28-25(29-24)22-14-16-23(26)17-15-22/h10-19H,2-9H2,1H3
InChIKeyCFPBWUPBYZIVNA-UHFFFAOYSA-N
XLogP7.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 57.91
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

1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
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
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-chlorobenzene
CID 139724423
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
3-chloro-6-[4-(4-pentylcyclohexyl)phenyl]pyridazine
CID 14744678
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-(2-methylphenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-oxadiazole
CID 2859416
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole (CID 3095305) is 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole is CCCCCC1CCC(c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is CFPBWUPBYZIVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-27-28-25(29-24)22-14-16-23(26)17-15-22/h10-19H,2-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 408.97 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3095305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).