(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C30H24FIN2O4 — CID 126025086

About (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126025086) has the molecular formula C30H24FIN2O4 and a molecular weight of 622.43 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126025086
• Molecular Formula: C30H24FIN2O4
• Molecular Weight: 622.43 g/mol
• Exact Mass: 622.08
• IUPAC Name: (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H24FIN2O4/c1-2-37-27-16-20(15-26-29(35)34(30(36)33-26)17-19-10-12-23(31)13-11-19)14-25(32)28(27)38-18-22-8-5-7-21-6-3-4-9-24(21)22/h3-16H,2,17-18H2,1H3,(H,33,36)/b26-15+
• InChIKey: XBIYXHMLZKPYAL-CVKSISIWSA-N
• XLogP: 6.65
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.43
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126025086) is (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is XBIYXHMLZKPYAL-CVKSISIWSA-N. The full InChI is InChI=1S/C30H24FIN2O4/c1-2-37-27-16-20(15-26-29(35)34(30(36)33-26)17-19-10-12-23(31)13-11-19)14-25(32)28(27)38-18-22-8-5-7-21-6-3-4-9-24(21)22/h3-16H,2,17-18H2,1H3,(H,33,36)/b26-15+.

What are the key properties of (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 622.43 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126025086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).