N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide

C27H22Cl2N4O4 — CID 1408467

About N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide

N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide (PubChem CID 1408467) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
• PubChem CID: 1408467
• Molecular Formula: C27H22Cl2N4O4
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(Cl)c4C)C3=O)cc2)cc1
• InChI: InChI=1S/C27H22Cl2N4O4/c1-15-21(28)4-3-5-22(15)33-26(36)24(29)25(27(33)37)32-20-8-6-17(7-9-20)14-23(35)31-19-12-10-18(11-13-19)30-16(2)34/h3-13,32H,14H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: YXBMKKKTUZNIDU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide (CID 1408467) is N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(Cl)c4C)C3=O)cc2)cc1.

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

The InChIKey is YXBMKKKTUZNIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c1-15-21(28)4-3-5-22(15)33-26(36)24(29)25(27(33)37)32-20-8-6-17(7-9-20)14-23(35)31-19-12-10-18(11-13-19)30-16(2)34/h3-13,32H,14H2,1-2H3,(H,30,34)(H,31,35).

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

N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide has a molecular weight of 537.40 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 1408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).