methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C22H15BrN4O8 — CID 126404276

About methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404276) has the molecular formula C22H15BrN4O8 and a molecular weight of 543.29 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404276
• Molecular Formula: C22H15BrN4O8
• Molecular Weight: 543.29 g/mol
• Exact Mass: 542.01
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C22H15BrN4O8/c1-33-21(29)18-6-4-14(34-18)11-26-20(28)16(25-22(26)30)9-12-2-5-17(15(23)8-12)35-19-7-3-13(10-24-19)27(31)32/h2-10H,11H2,1H3,(H,25,30)/b16-9-
• InChIKey: LELJXLZTOMEANZ-SXGWCWSVSA-N
• XLogP: 4.02
• TPSA: 154.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.29
LogP ≤ 5	4.02
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-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404276) is methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(Br)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is LELJXLZTOMEANZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H15BrN4O8/c1-33-21(29)18-6-4-14(34-18)11-26-20(28)16(25-22(26)30)9-12-2-5-17(15(23)8-12)35-19-7-3-13(10-24-19)27(31)32/h2-10H,11H2,1H3,(H,25,30)/b16-9-.

What are the key properties of methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 543.29 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).