2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C21H20IN3O5 — CID 3689113

About 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 3689113) has the molecular formula C21H20IN3O5 and a molecular weight of 521.31 g/mol. Its IUPAC name is 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 3689113
• Molecular Formula: C21H20IN3O5
• Molecular Weight: 521.31 g/mol
• Exact Mass: 521.04
• IUPAC Name: 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(C=C2NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1O
• InChI: InChI=1S/C21H20IN3O5/c1-3-30-17-10-13(8-15(22)19(17)27)9-16-20(28)25(21(29)24-16)11-18(26)23-14-6-4-5-12(2)7-14/h4-10,27H,3,11H2,1-2H3,(H,23,26)(H,24,29)
• InChIKey: LPGWZPASQKAXAZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.31
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 3689113) is 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is CCOc1cc(C=C2NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1O.

What is the InChIKey of 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is LPGWZPASQKAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O5/c1-3-30-17-10-13(8-15(22)19(17)27)9-16-20(28)25(21(29)24-16)11-18(26)23-14-6-4-5-12(2)7-14/h4-10,27H,3,11H2,1-2H3,(H,23,26)(H,24,29).

What are the key properties of 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 521.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3689113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).