2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C31H25Cl2FN4O4 — CID 126215713

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

2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126215713) has the molecular formula C31H25Cl2FN4O4 and a molecular weight of 607.47 g/mol. Its IUPAC name is 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126215713
• Molecular Formula: C31H25Cl2FN4O4
• Molecular Weight: 607.47 g/mol
• Exact Mass: 606.12
• IUPAC Name: 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C31H25Cl2FN4O4/c1-18-13-21(14-28-30(40)37(31(41)36-28)16-29(39)35-27-6-4-3-5-26(27)34)19(2)38(18)23-9-11-24(12-10-23)42-17-20-7-8-22(32)15-25(20)33/h3-15H,16-17H2,1-2H3,(H,35,39)(H,36,41)/b28-14+
• InChIKey: CALWKADGTRKPSU-CCVNUDIWSA-N
• XLogP: 6.65
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'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-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126215713) is 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is CALWKADGTRKPSU-CCVNUDIWSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O4/c1-18-13-21(14-28-30(40)37(31(41)36-28)16-29(39)35-27-6-4-3-5-26(27)34)19(2)38(18)23-9-11-24(12-10-23)42-17-20-7-8-22(32)15-25(20)33/h3-15H,16-17H2,1-2H3,(H,35,39)(H,36,41)/b28-14+.

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

2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 607.47 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126215713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).