[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C36H32ClN3O5 — CID 21171988

About [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171988) has the molecular formula C36H32ClN3O5 and a molecular weight of 622.12 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171988
• Molecular Formula: C36H32ClN3O5
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.20
• IUPAC Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C36H32ClN3O5/c37-30-14-8-7-13-29(30)32(41)24-45-36(44)27-15-17-28(18-16-27)40-33(42)23-31(35(40)43)38-19-21-39(22-20-38)34(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,31,34H,19-24H2
• InChIKey: MNJYMDZSUHIZFW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171988) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is MNJYMDZSUHIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN3O5/c37-30-14-8-7-13-29(30)32(41)24-45-36(44)27-15-17-28(18-16-27)40-33(42)23-31(35(40)43)38-19-21-39(22-20-38)34(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,31,34H,19-24H2.

What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 622.12 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).