2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

C42H54N4O6 — CID 101367535

About 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 101367535) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
• PubChem CID: 101367535
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
• SMILES: CCCCCCCCOc1ccc(-c2nnc(-c3cc(OCC)c(-c4nnc(-c5ccc(OCCCCCCCC)cc5)o4)cc3OCC)o2)cc1
• InChI: InChI=1S/C42H54N4O6/c1-5-9-11-13-15-17-27-49-33-23-19-31(20-24-33)39-43-45-41(51-39)35-29-38(48-8-4)36(30-37(35)47-7-3)42-46-44-40(52-42)32-21-25-34(26-22-32)50-28-18-16-14-12-10-6-2/h19-26,29-30H,5-18,27-28H2,1-4H3
• InChIKey: UYHFTSCBAMASCU-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 114.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (CID 101367535) is 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3cc(OCC)c(-c4nnc(-c5ccc(OCCCCCCCC)cc5)o4)cc3OCC)o2)cc1.

What is the InChIKey of 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

The InChIKey is UYHFTSCBAMASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-5-9-11-13-15-17-27-49-33-23-19-31(20-24-33)39-43-45-41(51-39)35-29-38(48-8-4)36(30-37(35)47-7-3)42-46-44-40(52-42)32-21-25-34(26-22-32)50-28-18-16-14-12-10-6-2/h19-26,29-30H,5-18,27-28H2,1-4H3.

What are the key properties of 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?

2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 710.92 g/mol, XLogP of 11.40, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 101367535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).