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

C36H32BrN3O5 — CID 21172724

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172724) has the molecular formula C36H32BrN3O5 and a molecular weight of 666.57 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172724
• Molecular Formula: C36H32BrN3O5
• Molecular Weight: 666.57 g/mol
• Exact Mass: 665.15
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C36H32BrN3O5/c37-29-15-11-25(12-16-29)32(41)24-45-36(44)28-13-17-30(18-14-28)40-33(42)23-31(35(40)43)38-19-21-39(22-20-38)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,31,34H,19-24H2
• InChIKey: DAMZJRLKVGIVGD-UHFFFAOYSA-N
• XLogP: 5.53
• 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	666.57
LogP ≤ 5	5.53
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-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172724) is [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

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

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

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

The InChIKey is DAMZJRLKVGIVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BrN3O5/c37-29-15-11-25(12-16-29)32(41)24-45-36(44)28-13-17-30(18-14-28)40-33(42)23-31(35(40)43)38-19-21-39(22-20-38)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,31,34H,19-24H2.

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 666.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).