3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole

C28H38N2O2 — CID 3095312

IUPAC3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCOc1ccc(-c2noc(-c3ccc(CCCCCCC)cc3)n2)cc1
InChIInChI=1S/C28H38N2O2/c1-3-5-7-9-11-13-23-14-16-25(17-15-23)28-29-27(30-32-28)24-18-20-26(21-19-24)31-22-12-10-8-6-4-2/h14-21H,3-13,22H2,1-2H3
InChIKeyZIYBYCXHOMGSPQ-UHFFFAOYSA-N
MW434.62 g/mol
LogP8.27
Rot. Bonds15

About 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole

3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole (PubChem CID 3095312) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
PubChem CID3095312
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCOc1ccc(-c2noc(-c3ccc(CCCCCCC)cc3)n2)cc1
InChIInChI=1S/C28H38N2O2/c1-3-5-7-9-11-13-23-14-16-25(17-15-23)28-29-27(30-32-28)24-18-20-26(21-19-24)31-22-12-10-8-6-4-2/h14-21H,3-13,22H2,1-2H3
InChIKeyZIYBYCXHOMGSPQ-UHFFFAOYSA-N
XLogP8.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 58.27
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

[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole (CID 3095312) is 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole is CCCCCCCOc1ccc(-c2noc(-c3ccc(CCCCCCC)cc3)n2)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZIYBYCXHOMGSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-5-7-9-11-13-23-14-16-25(17-15-23)28-29-27(30-32-28)24-18-20-26(21-19-24)31-22-12-10-8-6-4-2/h14-21H,3-13,22H2,1-2H3.
What are the key properties of 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole?
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole has a molecular weight of 434.62 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3095312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).