2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C28H26BrN3O5 — CID 126022948

About 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126022948) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126022948
• Molecular Formula: C28H26BrN3O5
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.11
• IUPAC Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H26BrN3O5/c1-17-4-8-19(9-5-17)16-37-25-14-22(29)20(13-24(25)36-3)12-23-27(34)32(28(35)31-23)15-26(33)30-21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,35)/b23-12+
• InChIKey: RQJONVFYLYULLB-FSJBWODESA-N
• XLogP: 5.18
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126022948) is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccc(C)cc1.

What is the InChIKey of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is RQJONVFYLYULLB-FSJBWODESA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-17-4-8-19(9-5-17)16-37-25-14-22(29)20(13-24(25)36-3)12-23-27(34)32(28(35)31-23)15-26(33)30-21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,35)/b23-12+.

What are the key properties of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 564.44 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126022948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).