N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C26H21FIN3O5 — CID 126220795

About N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 126220795) has the molecular formula C26H21FIN3O5 and a molecular weight of 601.37 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 126220795
• Molecular Formula: C26H21FIN3O5
• Molecular Weight: 601.37 g/mol
• Exact Mass: 601.05
• IUPAC Name: N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C26H21FIN3O5/c1-35-23-13-17(8-11-22(23)36-15-16-6-9-18(28)10-7-16)12-21-25(33)31(26(34)30-21)14-24(32)29-20-5-3-2-4-19(20)27/h2-13H,14-15H2,1H3,(H,29,32)(H,30,34)/b21-12+
• InChIKey: YJNMQBAACQUYNG-CIAFOILYSA-N
• XLogP: 4.55
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.37
LogP ≤ 5	4.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 126220795) is N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(I)cc1.

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

The InChIKey is YJNMQBAACQUYNG-CIAFOILYSA-N. The full InChI is InChI=1S/C26H21FIN3O5/c1-35-23-13-17(8-11-22(23)36-15-16-6-9-18(28)10-7-16)12-21-25(33)31(26(34)30-21)14-24(32)29-20-5-3-2-4-19(20)27/h2-13H,14-15H2,1H3,(H,29,32)(H,30,34)/b21-12+.

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

N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 601.37 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 126220795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).