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

C26H22ClN3O3 — CID 1407541

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

3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide (PubChem CID 1407541) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
• PubChem CID: 1407541
• Molecular Formula: C26H22ClN3O3
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
• SMILES: Cc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)Nc4ccccc4C)ccc3C)C2=O)cc1
• InChI: InChI=1S/C26H22ClN3O3/c1-15-8-12-19(13-9-15)30-25(32)22(27)23(26(30)33)28-21-14-18(11-10-17(21)3)24(31)29-20-7-5-4-6-16(20)2/h4-14,28H,1-3H3,(H,29,31)
• InChIKey: HMKZOGQHFCLNQR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide (CID 1407541) is 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide.

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

The canonical SMILES for 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide is Cc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)Nc4ccccc4C)ccc3C)C2=O)cc1.

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

The InChIKey is HMKZOGQHFCLNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-15-8-12-19(13-9-15)30-25(32)22(27)23(26(30)33)28-21-14-18(11-10-17(21)3)24(31)29-20-7-5-4-6-16(20)2/h4-14,28H,1-3H3,(H,29,31).

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

3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide has a molecular weight of 459.93 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 1407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).