2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C27H22ClFN4O5 — CID 126222737

About 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126222737) has the molecular formula C27H22ClFN4O5 and a molecular weight of 536.95 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126222737
• Molecular Formula: C27H22ClFN4O5
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C27H22ClFN4O5/c1-16-6-9-18(10-7-16)30-25(35)15-38-23-11-8-17(12-19(23)28)13-22-26(36)33(27(37)32-22)14-24(34)31-21-5-3-2-4-20(21)29/h2-13H,14-15H2,1H3,(H,30,35)(H,31,34)(H,32,37)/b22-13+
• InChIKey: JCOACWDMMYEDGF-LPYMAVHISA-N
• XLogP: 4.34
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126222737) is 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2Cl)cc1.

What is the InChIKey of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is JCOACWDMMYEDGF-LPYMAVHISA-N. The full InChI is InChI=1S/C27H22ClFN4O5/c1-16-6-9-18(10-7-16)30-25(35)15-38-23-11-8-17(12-19(23)28)13-22-26(36)33(27(37)32-22)14-24(34)31-21-5-3-2-4-20(21)29/h2-13H,14-15H2,1H3,(H,30,35)(H,31,34)(H,32,37)/b22-13+.

What are the key properties of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 536.95 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126222737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).