[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C32H32ClN3O6 — CID 21171193

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171193) has the molecular formula C32H32ClN3O6 and a molecular weight of 590.08 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171193
• Molecular Formula: C32H32ClN3O6
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.20
• IUPAC Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(c5cc(Cl)ccc5C)CC4)C3=O)cc2)cc1
• InChI: InChI=1S/C32H32ClN3O6/c1-3-41-26-12-7-22(8-13-26)29(37)20-42-32(40)23-5-10-25(11-6-23)36-30(38)19-28(31(36)39)35-16-14-34(15-17-35)27-18-24(33)9-4-21(27)2/h4-13,18,28H,3,14-17,19-20H2,1-2H3
• InChIKey: NAMJTPBNQMDCHO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 96.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	4.54
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 [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171193) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(c5cc(Cl)ccc5C)CC4)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is NAMJTPBNQMDCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O6/c1-3-41-26-12-7-22(8-13-26)29(37)20-42-32(40)23-5-10-25(11-6-23)36-30(38)19-28(31(36)39)35-16-14-34(15-17-35)27-18-24(33)9-4-21(27)2/h4-13,18,28H,3,14-17,19-20H2,1-2H3.

What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 590.08 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).