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

C26H30N4O7 — CID 135540817

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

3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540817) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135540817
• Molecular Formula: C26H30N4O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C26H30N4O7/c1-2-3-4-13-33-22(16-34-20-9-5-18(6-10-20)14-23-27-25(31)36-29-23)17-35-21-11-7-19(8-12-21)15-24-28-26(32)37-30-24/h5-12,22H,2-4,13-17H2,1H3,(H,27,29,31)(H,28,30,32)
• InChIKey: YZLZEXBVVJLLBY-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 145.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.25
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)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135540817) is 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-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)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1.

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

The InChIKey is YZLZEXBVVJLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-2-3-4-13-33-22(16-34-20-9-5-18(6-10-20)14-23-27-25(31)36-29-23)17-35-21-11-7-19(8-12-21)15-24-28-26(32)37-30-24/h5-12,22H,2-4,13-17H2,1H3,(H,27,29,31)(H,28,30,32).

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

3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 510.55 g/mol, XLogP of 3.25, 15 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)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).