[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C26H20ClN3O6 — CID 16507222

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16507222) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 16507222
• Molecular Formula: C26H20ClN3O6
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.10
• IUPAC Name: [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1
• InChI: InChI=1S/C26H20ClN3O6/c1-14(23(32)29-18-10-8-17(9-11-18)28-15(2)31)36-26(35)16-7-12-19-20(13-16)25(34)30(24(19)33)22-6-4-3-5-21(22)27/h3-14H,1-2H3,(H,28,31)(H,29,32)
• InChIKey: IJBWWNBMQGKBQJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 16507222) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1.

What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is IJBWWNBMQGKBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c1-14(23(32)29-18-10-8-17(9-11-18)28-15(2)31)36-26(35)16-7-12-19-20(13-16)25(34)30(24(19)33)22-6-4-3-5-21(22)27/h3-14H,1-2H3,(H,28,31)(H,29,32).

What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 505.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16507222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).