2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C26H20BrI2N3O4 — CID 126023485

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

2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126023485) has the molecular formula C26H20BrI2N3O4 and a molecular weight of 772.17 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126023485
• Molecular Formula: C26H20BrI2N3O4
• Molecular Weight: 772.17 g/mol
• Exact Mass: 770.87
• IUPAC Name: 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(OCc4ccc(Br)cc4)c(I)c3)C2=O)cc1
• InChI: InChI=1S/C26H20BrI2N3O4/c1-15-2-8-19(9-3-15)30-23(33)13-32-25(34)22(31-26(32)35)12-17-10-20(28)24(21(29)11-17)36-14-16-4-6-18(27)7-5-16/h2-12H,13-14H2,1H3,(H,30,33)(H,31,35)/b22-12+
• InChIKey: BBUXMGLUQNWIMB-WSDLNYQXSA-N
• XLogP: 6.08
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126023485) is 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(OCc4ccc(Br)cc4)c(I)c3)C2=O)cc1.

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

The InChIKey is BBUXMGLUQNWIMB-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H20BrI2N3O4/c1-15-2-8-19(9-3-15)30-23(33)13-32-25(34)22(31-26(32)35)12-17-10-20(28)24(21(29)11-17)36-14-16-4-6-18(27)7-5-16/h2-12H,13-14H2,1H3,(H,30,33)(H,31,35)/b22-12+.

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

2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 772.17 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).