4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile

C34H47N3O5 — CID 135993329

About 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile

4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile (PubChem CID 135993329) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile
• PubChem CID: 135993329
• Molecular Formula: C34H47N3O5
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.35
• IUPAC Name: 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile
• SMILES: CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C34H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-40-32(26-39-25-30-16-14-29(24-35)15-17-30)27-41-31-20-18-28(19-21-31)23-33-36-34(38)42-37-33/h14-21,32H,2-13,22-23,25-27H2,1H3,(H,36,37,38)
• InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile?

The IUPAC name of 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile (CID 135993329) is 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile is CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1.

What is the InChIKey of 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile?

The InChIKey is AJHQQNUVUCZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-40-32(26-39-25-30-16-14-29(24-35)15-17-30)27-41-31-20-18-28(19-21-31)23-33-36-34(38)42-37-33/h14-21,32H,2-13,22-23,25-27H2,1H3,(H,36,37,38).

What are the key properties of 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile?

4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile has a molecular weight of 577.77 g/mol, XLogP of 7.51, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile is sourced from PubChem (CID 135993329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).