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

C42H54N4O4 — CID 3725956

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

2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 3725956) has the molecular formula C42H54N4O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 3725956
• Molecular Formula: C42H54N4O4
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.41
• IUPAC Name: 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCCCCCCCCC)cc5)o4)cc3)o2)cc1
• InChI: InChI=1S/C42H54N4O4/c1-3-5-7-9-11-13-15-17-31-47-37-27-23-35(24-28-37)41-45-43-39(49-41)33-19-21-34(22-20-33)40-44-46-42(50-40)36-25-29-38(30-26-36)48-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3
• InChIKey: MLXSKYPXYOJQAZ-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 96.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 3725956) is 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCCCCCCCCC)cc5)o4)cc3)o2)cc1.

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

The InChIKey is MLXSKYPXYOJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O4/c1-3-5-7-9-11-13-15-17-31-47-37-27-23-35(24-28-37)41-45-43-39(49-41)33-19-21-34(22-20-33)40-44-46-42(50-40)36-25-29-38(30-26-36)48-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3.

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

2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 678.92 g/mol, XLogP of 12.16, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3725956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).