2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C31H30IN3O5 — CID 126109364

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

2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126109364) has the molecular formula C31H30IN3O5 and a molecular weight of 651.50 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126109364
• Molecular Formula: C31H30IN3O5
• Molecular Weight: 651.50 g/mol
• Exact Mass: 651.12
• IUPAC Name: 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C31H30IN3O5/c1-4-7-23-15-22(17-27(39-5-2)29(23)40-19-21-10-12-24(32)13-11-21)16-26-30(37)35(31(38)34-26)18-28(36)33-25-9-6-8-20(3)14-25/h4,6,8-17H,1,5,7,18-19H2,2-3H3,(H,33,36)(H,34,38)/b26-16+
• InChIKey: CPXYHAMKTFCFPC-WGOQTCKBSA-N
• XLogP: 5.84
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126109364) is 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccc(I)cc1.

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

The InChIKey is CPXYHAMKTFCFPC-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H30IN3O5/c1-4-7-23-15-22(17-27(39-5-2)29(23)40-19-21-10-12-24(32)13-11-21)16-26-30(37)35(31(38)34-26)18-28(36)33-25-9-6-8-20(3)14-25/h4,6,8-17H,1,5,7,18-19H2,2-3H3,(H,33,36)(H,34,38)/b26-16+.

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

2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 651.50 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126109364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).