(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C25H20FIN2O3 — CID 126238094

About (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126238094) has the molecular formula C25H20FIN2O3 and a molecular weight of 542.35 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126238094
• Molecular Formula: C25H20FIN2O3
• Molecular Weight: 542.35 g/mol
• Exact Mass: 542.05
• IUPAC Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)c(I)c3)C2=O)cc1
• InChI: InChI=1S/C25H20FIN2O3/c1-16-5-7-17(8-6-16)14-29-24(30)22(28-25(29)31)13-18-9-10-23(21(27)12-18)32-15-19-3-2-4-20(26)11-19/h2-13H,14-15H2,1H3,(H,28,31)/b22-13+
• InChIKey: LTTBZQVGDHCDGE-LPYMAVHISA-N
• XLogP: 5.41
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126238094) is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)c(I)c3)C2=O)cc1.

What is the InChIKey of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is LTTBZQVGDHCDGE-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20FIN2O3/c1-16-5-7-17(8-6-16)14-29-24(30)22(28-25(29)31)13-18-9-10-23(21(27)12-18)32-15-19-3-2-4-20(26)11-19/h2-13H,14-15H2,1H3,(H,28,31)/b22-13+.

What are the key properties of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 542.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126238094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).