4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one

C30H38N4O4 — CID 45484659

About 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one

4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one (PubChem CID 45484659) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one
• PubChem CID: 45484659
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one
• SMILES: O=c1onc(CCCCCCCCCCCCc2noc(=O)n2Cc2ccccc2)n1Cc1ccccc1
• InChI: InChI=1S/C30H38N4O4/c35-29-33(23-25-17-11-9-12-18-25)27(31-37-29)21-15-7-5-3-1-2-4-6-8-16-22-28-32-38-30(36)34(28)24-26-19-13-10-14-20-26/h9-14,17-20H,1-8,15-16,21-24H2
• InChIKey: ZKSAMERZPXGSMT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 96.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one (CID 45484659) is 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one is O=c1onc(CCCCCCCCCCCCc2noc(=O)n2Cc2ccccc2)n1Cc1ccccc1.

What is the InChIKey of 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one?

The InChIKey is ZKSAMERZPXGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c35-29-33(23-25-17-11-9-12-18-25)27(31-37-29)21-15-7-5-3-1-2-4-6-8-16-22-28-32-38-30(36)34(28)24-26-19-13-10-14-20-26/h9-14,17-20H,1-8,15-16,21-24H2.

What are the key properties of 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one?

4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one has a molecular weight of 518.66 g/mol, XLogP of 5.77, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 45484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).