3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide

C26H20Cl2FN3O4 — CID 1407796

About 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide

3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide (PubChem CID 1407796) has the molecular formula C26H20Cl2FN3O4 and a molecular weight of 528.37 g/mol. Its IUPAC name is 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide
• PubChem CID: 1407796
• Molecular Formula: C26H20Cl2FN3O4
• Molecular Weight: 528.37 g/mol
• Exact Mass: 527.08
• IUPAC Name: 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide
• SMILES: COc1ccc(C)cc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1
• InChI: InChI=1S/C26H20Cl2FN3O4/c1-13-4-9-21(36-3)20(10-13)31-24(33)15-6-5-14(2)19(11-15)30-23-22(28)25(34)32(26(23)35)16-7-8-18(29)17(27)12-16/h4-12,30H,1-3H3,(H,31,33)
• InChIKey: RHAKKLGDZVQYGA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	5.79
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 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide?

The IUPAC name of 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide (CID 1407796) is 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide.

What is the SMILES notation for 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide?

The canonical SMILES for 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide is COc1ccc(C)cc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1.

What is the InChIKey of 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide?

The InChIKey is RHAKKLGDZVQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN3O4/c1-13-4-9-21(36-3)20(10-13)31-24(33)15-6-5-14(2)19(11-15)30-23-22(28)25(34)32(26(23)35)16-7-8-18(29)17(27)12-16/h4-12,30H,1-3H3,(H,31,33).

What are the key properties of 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide?

3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide has a molecular weight of 528.37 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide is sourced from PubChem (CID 1407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).