(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C26H21FIN3O6 — CID 126088625

About (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126088625) has the molecular formula C26H21FIN3O6 and a molecular weight of 617.37 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126088625
• Molecular Formula: C26H21FIN3O6
• Molecular Weight: 617.37 g/mol
• Exact Mass: 617.05
• IUPAC Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H21FIN3O6/c1-2-36-23-13-17(11-21(28)24(23)37-15-16-7-9-19(10-8-16)31(34)35)12-22-25(32)30(26(33)29-22)14-18-5-3-4-6-20(18)27/h3-13H,2,14-15H2,1H3,(H,29,33)/b22-12+
• InChIKey: RWPAIERHKQQZTB-WSDLNYQXSA-N
• XLogP: 5.41
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.37
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126088625) is (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is RWPAIERHKQQZTB-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H21FIN3O6/c1-2-36-23-13-17(11-21(28)24(23)37-15-16-7-9-19(10-8-16)31(34)35)12-22-25(32)30(26(33)29-22)14-18-5-3-4-6-20(18)27/h3-13H,2,14-15H2,1H3,(H,29,33)/b22-12+.

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

(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 617.37 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126088625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).