[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C24H16FN3O6 — CID 46511261

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46511261) has the molecular formula C24H16FN3O6 and a molecular weight of 461.41 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 46511261
• Molecular Formula: C24H16FN3O6
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.10
• IUPAC Name: [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1F
• InChI: InChI=1S/C24H16FN3O6/c1-13-4-5-14(10-19(13)25)21-26-20(34-27-21)12-33-24(31)15-6-7-17-18(9-15)23(30)28(22(17)29)11-16-3-2-8-32-16/h2-10H,11-12H2,1H3
• InChIKey: KWRGYHAHJVRYAC-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 115.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 46511261) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1F.

What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is KWRGYHAHJVRYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O6/c1-13-4-5-14(10-19(13)25)21-26-20(34-27-21)12-33-24(31)15-6-7-17-18(9-15)23(30)28(22(17)29)11-16-3-2-8-32-16/h2-10H,11-12H2,1H3.

What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 461.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46511261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).