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

C27H21Cl3N2O5 — CID 21170117

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170117) has the molecular formula C27H21Cl3N2O5 and a molecular weight of 559.83 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170117
• Molecular Formula: C27H21Cl3N2O5
• Molecular Weight: 559.83 g/mol
• Exact Mass: 558.05
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(NCCc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C27H21Cl3N2O5/c28-18-3-1-2-16(12-18)10-11-31-23-14-25(34)32(26(23)35)20-7-4-17(5-8-20)27(36)37-15-24(33)21-9-6-19(29)13-22(21)30/h1-9,12-13,23,31H,10-11,14-15H2
• InChIKey: KGGKIEFZFAMIHM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170117) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(NCCc3cccc(Cl)c3)C2=O)cc1.

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

The InChIKey is KGGKIEFZFAMIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N2O5/c28-18-3-1-2-16(12-18)10-11-31-23-14-25(34)32(26(23)35)20-7-4-17(5-8-20)27(36)37-15-24(33)21-9-6-19(29)13-22(21)30/h1-9,12-13,23,31H,10-11,14-15H2.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 559.83 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).