2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide

C20H18N4O7 — CID 16963554

About 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide

2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 16963554) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 16963554
• Molecular Formula: C20H18N4O7
• Molecular Weight: 426.39 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)ccc1O
• InChI: InChI=1S/C20H18N4O7/c1-2-31-17-10-12(3-8-16(17)25)9-15-19(27)23(20(28)22-15)11-18(26)21-13-4-6-14(7-5-13)24(29)30/h3-10,25H,2,11H2,1H3,(H,21,26)(H,22,28)/b15-9-
• InChIKey: QAGJPXZVZOQOEJ-DHDCSXOGSA-N
• XLogP: 2.23
• TPSA: 151.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.39
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide (CID 16963554) is 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide is CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)ccc1O.

What is the InChIKey of 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is QAGJPXZVZOQOEJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-2-31-17-10-12(3-8-16(17)25)9-15-19(27)23(20(28)22-15)11-18(26)21-13-4-6-14(7-5-13)24(29)30/h3-10,25H,2,11H2,1H3,(H,21,26)(H,22,28)/b15-9-.

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

2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 426.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 16963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).