2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

C21H25N3O2 — CID 139201252

IUPAC2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-3-4-5-6-7-16-25-19-10-8-17(9-11-19)20-23-24-21(26-20)18-12-14-22-15-13-18/h8-15H,2-7,16H2,1H3
InChIKeyRQZLDJMRMXCFJC-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.54
Rot. Bonds10

About 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 139201252) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID139201252
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-3-4-5-6-7-16-25-19-10-8-17(9-11-19)20-23-24-21(26-20)18-12-14-22-15-13-18/h8-15H,2-7,16H2,1H3
InChIKeyRQZLDJMRMXCFJC-UHFFFAOYSA-N
XLogP5.54
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
5-(4-butoxyphenyl)-2-pyridin-4-yl-1,3-oxazole
CID 11779218
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (CID 139201252) is 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is RQZLDJMRMXCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-3-4-5-6-7-16-25-19-10-8-17(9-11-19)20-23-24-21(26-20)18-12-14-22-15-13-18/h8-15H,2-7,16H2,1H3.
What are the key properties of 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 139201252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).