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

C31H30FN3O5 — CID 126029521

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

2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126029521) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126029521
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccccc1F
• InChI: InChI=1S/C31H30FN3O5/c1-4-8-22-15-21(17-27(39-5-2)29(22)40-19-23-9-6-7-10-25(23)32)16-26-30(37)35(31(38)34-26)18-28(36)33-24-13-11-20(3)12-14-24/h4,6-7,9-17H,1,5,8,18-19H2,2-3H3,(H,33,36)(H,34,38)/b26-16+
• InChIKey: ILDUCUCRLQBTSX-WGOQTCKBSA-N
• XLogP: 5.37
• 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	543.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126029521) is 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccccc1F.

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

The InChIKey is ILDUCUCRLQBTSX-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-4-8-22-15-21(17-27(39-5-2)29(22)40-19-23-9-6-7-10-25(23)32)16-26-30(37)35(31(38)34-26)18-28(36)33-24-13-11-20(3)12-14-24/h4,6-7,9-17H,1,5,8,18-19H2,2-3H3,(H,33,36)(H,34,38)/b26-16+.

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

2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 543.60 g/mol, XLogP of 5.37, 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-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).