4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide

C49H36N4O8 — CID 59372685

About 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide

4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide (PubChem CID 59372685) has the molecular formula C49H36N4O8 and a molecular weight of 808.85 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
• PubChem CID: 59372685
• Molecular Formula: C49H36N4O8
• Molecular Weight: 808.85 g/mol
• Exact Mass: 808.25
• IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
• SMILES: CC(C)(c1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C49H36N4O8/c1-49(2,33-7-19-39(20-8-33)60-41-23-11-35(12-24-41)50-47(58)31-3-15-37(16-4-31)52-43(54)27-28-44(52)55)34-9-21-40(22-10-34)61-42-25-13-36(14-26-42)51-48(59)32-5-17-38(18-6-32)53-45(56)29-30-46(53)57/h3-30H,1-2H3,(H,50,58)(H,51,59)
• InChIKey: PPRVBJHZXRDCAZ-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.85
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide (CID 59372685) is 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide is CC(C)(c1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1.

What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide?

The InChIKey is PPRVBJHZXRDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O8/c1-49(2,33-7-19-39(20-8-33)60-41-23-11-35(12-24-41)50-47(58)31-3-15-37(16-4-31)52-43(54)27-28-44(52)55)34-9-21-40(22-10-34)61-42-25-13-36(14-26-42)51-48(59)32-5-17-38(18-6-32)53-45(56)29-30-46(53)57/h3-30H,1-2H3,(H,50,58)(H,51,59).

What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide?

4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide has a molecular weight of 808.85 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide is sourced from PubChem (CID 59372685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).