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

C33H44N4O7 — CID 135540815

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

3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540815) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135540815
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COc1ccc(-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H44N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-40-29(23-41-27-18-14-25(15-19-27)30-34-32(38)43-36-30)24-42-28-20-16-26(17-21-28)31-35-33(39)44-37-31/h14-21,29H,2-13,22-24H2,1H3,(H,34,36,38)(H,35,37,39)
• InChIKey: FMCIEJJXWBVMBO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 145.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540815) is 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COc1ccc(-c2noc(=O)[nH]2)cc1.

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

The InChIKey is FMCIEJJXWBVMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-40-29(23-41-27-18-14-25(15-19-27)30-34-32(38)43-36-30)24-42-28-20-16-26(17-21-28)31-35-33(39)44-37-31/h14-21,29H,2-13,22-24H2,1H3,(H,34,36,38)(H,35,37,39).

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

3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 608.74 g/mol, XLogP of 6.92, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).