N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide

C27H21Cl2N3O4 — CID 1408310

About N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide

N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide (PubChem CID 1408310) has the molecular formula C27H21Cl2N3O4 and a molecular weight of 522.39 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide
• PubChem CID: 1408310
• Molecular Formula: C27H21Cl2N3O4
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.09
• IUPAC Name: N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide
• SMILES: CC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21Cl2N3O4/c1-16(33)18-10-12-21(13-11-18)31-25(34)19-8-6-17(7-9-19)14-30-24-23(29)26(35)32(27(24)36)15-20-4-2-3-5-22(20)28/h2-13,30H,14-15H2,1H3,(H,31,34)
• InChIKey: LWHVHJBZOGUCQC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide?

The IUPAC name of N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide (CID 1408310) is N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide?

The canonical SMILES for N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide is CC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1.

What is the InChIKey of N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide?

The InChIKey is LWHVHJBZOGUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4/c1-16(33)18-10-12-21(13-11-18)31-25(34)19-8-6-17(7-9-19)14-30-24-23(29)26(35)32(27(24)36)15-20-4-2-3-5-22(20)28/h2-13,30H,14-15H2,1H3,(H,31,34).

What are the key properties of N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide?

N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide has a molecular weight of 522.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 1408310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).