N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide

C26H21ClN4O6 — CID 23916562

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide (PubChem CID 23916562) has the molecular formula C26H21ClN4O6 and a molecular weight of 520.93 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide
• PubChem CID: 23916562
• Molecular Formula: C26H21ClN4O6
• Molecular Weight: 520.93 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C26H21ClN4O6/c1-16(32)28-19-8-12-20(13-9-19)30-24(33)14-23(26(30)35)29(15-18-4-2-3-5-22(18)27)25(34)17-6-10-21(11-7-17)31(36)37/h2-13,23H,14-15H2,1H3,(H,28,32)
• InChIKey: ZMMIJIAUUNQNNU-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.93
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide?

The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide (CID 23916562) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide.

What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide?

The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide is CC(=O)Nc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide?

The InChIKey is ZMMIJIAUUNQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O6/c1-16(32)28-19-8-12-20(13-9-19)30-24(33)14-23(26(30)35)29(15-18-4-2-3-5-22(18)27)25(34)17-6-10-21(11-7-17)31(36)37/h2-13,23H,14-15H2,1H3,(H,28,32).

What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide?

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide has a molecular weight of 520.93 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 23916562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).