methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H20Br2N2O6 — CID 126404899

About methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404899) has the molecular formula C25H20Br2N2O6 and a molecular weight of 604.25 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404899
• Molecular Formula: C25H20Br2N2O6
• Molecular Weight: 604.25 g/mol
• Exact Mass: 601.97
• IUPAC Name: methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4cccc(C)c4)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C25H20Br2N2O6/c1-14-4-3-5-15(8-14)13-34-22-18(26)9-16(10-19(22)27)11-20-23(30)29(25(32)28-20)12-17-6-7-21(35-17)24(31)33-2/h3-11H,12-13H2,1-2H3,(H,28,32)/b20-11-
• InChIKey: PBJXLRKEEBVKMW-JAIQZWGSSA-N
• XLogP: 5.57
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.25
LogP ≤ 5	5.57
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-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404899) is methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4cccc(C)c4)c(Br)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is PBJXLRKEEBVKMW-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H20Br2N2O6/c1-14-4-3-5-15(8-14)13-34-22-18(26)9-16(10-19(22)27)11-20-23(30)29(25(32)28-20)12-17-6-7-21(35-17)24(31)33-2/h3-11H,12-13H2,1-2H3,(H,28,32)/b20-11-.

What are the key properties of methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 604.25 g/mol, XLogP of 5.57, 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-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).