methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C24H18BrFN2O6 — CID 126402544

About methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402544) has the molecular formula C24H18BrFN2O6 and a molecular weight of 529.32 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402544
• Molecular Formula: C24H18BrFN2O6
• Molecular Weight: 529.32 g/mol
• Exact Mass: 528.03
• IUPAC Name: methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)C2=O)o1
• InChI: InChI=1S/C24H18BrFN2O6/c1-32-23(30)21-9-7-18(34-21)12-28-22(29)19(27-24(28)31)11-15-10-16(25)4-8-20(15)33-13-14-2-5-17(26)6-3-14/h2-11H,12-13H2,1H3,(H,27,31)/b19-11-
• InChIKey: ATSKLHNQYNKTRN-ODLFYWEKSA-N
• XLogP: 4.64
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.32
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402544) is methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is ATSKLHNQYNKTRN-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18BrFN2O6/c1-32-23(30)21-9-7-18(34-21)12-28-22(29)19(27-24(28)31)11-15-10-16(25)4-8-20(15)33-13-14-2-5-17(26)6-3-14/h2-11H,12-13H2,1H3,(H,27,31)/b19-11-.

What are the key properties of methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 529.32 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).