ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate

C23H22FIN2O6 — CID 126021120

About ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate

ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 126021120) has the molecular formula C23H22FIN2O6 and a molecular weight of 568.34 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
• PubChem CID: 126021120
• Molecular Formula: C23H22FIN2O6
• Molecular Weight: 568.34 g/mol
• Exact Mass: 568.05
• IUPAC Name: ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C23H22FIN2O6/c1-3-31-19-11-15(9-17(25)21(19)33-13-20(28)32-4-2)10-18-22(29)27(23(30)26-18)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,26,30)/b18-10+
• InChIKey: QAOVTGBQZOCELY-VCHYOVAHSA-N
• XLogP: 3.86
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.34
LogP ≤ 5	3.86
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate (CID 126021120) is ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate?

The InChIKey is QAOVTGBQZOCELY-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H22FIN2O6/c1-3-31-19-11-15(9-17(25)21(19)33-13-20(28)32-4-2)10-18-22(29)27(23(30)26-18)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,26,30)/b18-10+.

What are the key properties of ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate?

ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 568.34 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 126021120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).