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

C29H25ClFN3O5 — CID 21169583

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

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169583) has the molecular formula C29H25ClFN3O5 and a molecular weight of 549.99 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21169583
• Molecular Formula: C29H25ClFN3O5
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.15
• IUPAC Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C29H25ClFN3O5/c30-24-4-2-1-3-23(24)26(35)18-39-29(38)19-5-9-22(10-6-19)34-27(36)17-25(28(34)37)33-15-13-32(14-16-33)21-11-7-20(31)8-12-21/h1-12,25H,13-18H2
• InChIKey: DONCQBUOQIVMEO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 87.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	3.97
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-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169583) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1.

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

The InChIKey is DONCQBUOQIVMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O5/c30-24-4-2-1-3-23(24)26(35)18-39-29(38)19-5-9-22(10-6-19)34-27(36)17-25(28(34)37)33-15-13-32(14-16-33)21-11-7-20(31)8-12-21/h1-12,25H,13-18H2.

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

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 549.99 g/mol, XLogP of 3.97, 7 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-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).