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

C35H48N4O7 — CID 135540816

About 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540816) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135540816
• Molecular Formula: C35H48N4O7
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.35
• IUPAC Name: 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCCCCCCCCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C35H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-42-31(25-43-29-18-14-27(15-19-29)23-32-36-34(40)45-38-32)26-44-30-20-16-28(17-21-30)24-33-37-35(41)46-39-33/h14-21,31H,2-13,22-26H2,1H3,(H,36,38,40)(H,37,39,41)
• InChIKey: ZMYMYNVWVNUEGG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 145.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.76
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-tetradecoxypropoxy]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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135540816) is 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]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-tetradecoxypropoxy]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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ZMYMYNVWVNUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-42-31(25-43-29-18-14-27(15-19-29)23-32-36-34(40)45-38-32)26-44-30-20-16-28(17-21-30)24-33-37-35(41)46-39-33/h14-21,31H,2-13,22-26H2,1H3,(H,36,38,40)(H,37,39,41).

What are the key properties of 3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 636.79 g/mol, XLogP of 6.76, 24 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-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).