methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H20BrN3O9 — CID 126403706

About methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403706) has the molecular formula C25H20BrN3O9 and a molecular weight of 586.35 g/mol. Its IUPAC name is methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403706
• Molecular Formula: C25H20BrN3O9
• Molecular Weight: 586.35 g/mol
• Exact Mass: 585.04
• IUPAC Name: methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCc3cccc([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C25H20BrN3O9/c1-35-21-11-16(26)9-15(22(21)37-13-14-4-3-5-17(8-14)29(33)34)10-19-23(30)28(25(32)27-19)12-18-6-7-20(38-18)24(31)36-2/h3-11H,12-13H2,1-2H3,(H,27,32)/b19-10+
• InChIKey: GCYKMFUHCWXCNQ-VXLYETTFSA-N
• XLogP: 4.42
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.35
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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 methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403706) is methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCc3cccc([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is GCYKMFUHCWXCNQ-VXLYETTFSA-N. The full InChI is InChI=1S/C25H20BrN3O9/c1-35-21-11-16(26)9-15(22(21)37-13-14-4-3-5-17(8-14)29(33)34)10-19-23(30)28(25(32)27-19)12-18-6-7-20(38-18)24(31)36-2/h3-11H,12-13H2,1-2H3,(H,27,32)/b19-10+.

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

methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 586.35 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).