N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C26H21FN4O7 — CID 126218122

About N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 126218122) has the molecular formula C26H21FN4O7 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 126218122
• Molecular Formula: C26H21FN4O7
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C26H21FN4O7/c1-37-22-12-17(21(31(35)36)13-23(22)38-15-16-7-3-2-4-8-16)11-20-25(33)30(26(34)29-20)14-24(32)28-19-10-6-5-9-18(19)27/h2-13H,14-15H2,1H3,(H,28,32)(H,29,34)/b20-11+
• InChIKey: KSRVLMWBFOACDF-RGVLZGJSSA-N
• XLogP: 3.85
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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 N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 126218122) is N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is KSRVLMWBFOACDF-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H21FN4O7/c1-37-22-12-17(21(31(35)36)13-23(22)38-15-16-7-3-2-4-8-16)11-20-25(33)30(26(34)29-20)14-24(32)28-19-10-6-5-9-18(19)27/h2-13H,14-15H2,1H3,(H,28,32)(H,29,34)/b20-11+.

What are the key properties of N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 520.47 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(4E)-4-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 126218122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).