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

C26H18FN3O6 — CID 31047387

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

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31047387) has the molecular formula C26H18FN3O6 and a molecular weight of 487.44 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 31047387
• Molecular Formula: C26H18FN3O6
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.12
• IUPAC Name: [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccccc1N1C(=O)c2ccc(C(=O)OCc3nc(COc4ccc(F)cc4)no3)cc2C1=O
• InChI: InChI=1S/C26H18FN3O6/c1-15-4-2-3-5-21(15)30-24(31)19-11-6-16(12-20(19)25(30)32)26(33)35-14-23-28-22(29-36-23)13-34-18-9-7-17(27)8-10-18/h2-12H,13-14H2,1H3
• InChIKey: XVFAARYHFHLCFR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 111.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	4.25
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-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 31047387) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCc3nc(COc4ccc(F)cc4)no3)cc2C1=O.

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

The InChIKey is XVFAARYHFHLCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O6/c1-15-4-2-3-5-21(15)30-24(31)19-11-6-16(12-20(19)25(30)32)26(33)35-14-23-28-22(29-36-23)13-34-18-9-7-17(27)8-10-18/h2-12H,13-14H2,1H3.

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

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31047387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).