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

C22H15ClN4O8 — CID 3560349

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

methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3560349) has the molecular formula C22H15ClN4O8 and a molecular weight of 498.84 g/mol. Its IUPAC name is methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 3560349
• Molecular Formula: C22H15ClN4O8
• Molecular Weight: 498.84 g/mol
• Exact Mass: 498.06
• IUPAC Name: methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C22H15ClN4O8/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)
• InChIKey: ZSFHSGRGQRRLQK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 154.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.84
LogP ≤ 5	3.91
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-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3560349) is methyl 5-[[4-[[3-chloro-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-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)c(Cl)c3)C2=O)o1.

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

The InChIKey is ZSFHSGRGQRRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O8/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).

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

methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 498.84 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3560349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).