3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C33H48N2O6 — CID 135540871

About 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540871) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135540871
• Molecular Formula: C33H48N2O6
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.35
• IUPAC Name: 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCCCCCCCCCCCOC(COCc1cccc(OC)c1)COc1ccc(-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-39-31(25-38-24-27-16-15-17-30(23-27)37-2)26-40-29-20-18-28(19-21-29)32-34-33(36)41-35-32/h15-21,23,31H,3-14,22,24-26H2,1-2H3,(H,34,35,36)
• InChIKey: CTKAZXWKMOZQIA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 95.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	7.72
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 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540871) is 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COCc1cccc(OC)c1)COc1ccc(-c2noc(=O)[nH]2)cc1.

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

The InChIKey is CTKAZXWKMOZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-39-31(25-38-24-27-16-15-17-30(23-27)37-2)26-40-29-20-18-28(19-21-29)32-34-33(36)41-35-32/h15-21,23,31H,3-14,22,24-26H2,1-2H3,(H,34,35,36).

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

3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 568.76 g/mol, XLogP of 7.72, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).