2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C28H31FN4O3 — CID 50869585

About 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 50869585) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 50869585
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCCN1c2cc(F)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C28H31FN4O3/c1-6-11-33-24-14-22(29)19(12-21(24)18(3)15-28(33,4)5)13-23-26(35)32(27(36)31-23)16-25(34)30-20-9-7-17(2)8-10-20/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,34)(H,31,36)/b23-13+
• InChIKey: XKJLWSFKPWQCKK-YDZHTSKRSA-N
• XLogP: 5.08
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 50869585) is 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is CCCN1c2cc(F)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is XKJLWSFKPWQCKK-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-6-11-33-24-14-22(29)19(12-21(24)18(3)15-28(33,4)5)13-23-26(35)32(27(36)31-23)16-25(34)30-20-9-7-17(2)8-10-20/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,34)(H,31,36)/b23-13+.

What are the key properties of 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 490.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 50869585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).