3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C29H24N4O6 — CID 170523886

About 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 170523886) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
• PubChem CID: 170523886
• Molecular Formula: C29H24N4O6
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.17
• IUPAC Name: 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
• SMILES: CC(=O)OCCCOC(=O)c1ccc(-c2noc(-c3ccc(-c4nc(-c5ccc(C)cc5)no4)cc3)n2)cc1
• InChI: InChI=1S/C29H24N4O6/c1-18-4-6-20(7-5-18)25-30-27(38-32-25)22-10-12-23(13-11-22)28-31-26(33-39-28)21-8-14-24(15-9-21)29(35)37-17-3-16-36-19(2)34/h4-15H,3,16-17H2,1-2H3
• InChIKey: KQLNXVKRKPSOTK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 130.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?

The IUPAC name of 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 170523886) is 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

What is the SMILES notation for 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?

The canonical SMILES for 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is CC(=O)OCCCOC(=O)c1ccc(-c2noc(-c3ccc(-c4nc(-c5ccc(C)cc5)no4)cc3)n2)cc1.

What is the InChIKey of 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?

The InChIKey is KQLNXVKRKPSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6/c1-18-4-6-20(7-5-18)25-30-27(38-32-25)22-10-12-23(13-11-22)28-31-26(33-39-28)21-8-14-24(15-9-21)29(35)37-17-3-16-36-19(2)34/h4-15H,3,16-17H2,1-2H3.

What are the key properties of 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?

3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 524.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 170523886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).