2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C27H24BrN3O5 — CID 126240559

About 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126240559) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126240559
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O
• InChI: InChI=1S/C27H24BrN3O5/c1-17-6-5-7-19(12-17)16-36-23-11-10-18(13-20(23)28)14-22-26(33)31(27(34)30-22)15-25(32)29-21-8-3-4-9-24(21)35-2/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,34)/b22-14+
• InChIKey: ZPVMPADMWXXVKP-HYARGMPZSA-N
• XLogP: 4.88
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.88
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-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126240559) is 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O.

What is the InChIKey of 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is ZPVMPADMWXXVKP-HYARGMPZSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c1-17-6-5-7-19(12-17)16-36-23-11-10-18(13-20(23)28)14-22-26(33)31(27(34)30-22)15-25(32)29-21-8-3-4-9-24(21)35-2/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,34)/b22-14+.

What are the key properties of 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 550.41 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126240559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).