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

C24H18N4O10 — CID 126403574

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

methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403574) has the molecular formula C24H18N4O10 and a molecular weight of 522.43 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403574
• Molecular Formula: C24H18N4O10
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.10
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3cccc([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C24H18N4O10/c1-36-23(30)20-9-8-17(38-20)12-26-22(29)18(25-24(26)31)11-15-5-3-7-19(28(34)35)21(15)37-13-14-4-2-6-16(10-14)27(32)33/h2-11H,12-13H2,1H3,(H,25,31)/b18-11-
• InChIKey: HFICWYMNJXPOBB-WQRHYEAKSA-N
• XLogP: 3.55
• TPSA: 184.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403574) is methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3cccc([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is HFICWYMNJXPOBB-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H18N4O10/c1-36-23(30)20-9-8-17(38-20)12-26-22(29)18(25-24(26)31)11-15-5-3-7-19(28(34)35)21(15)37-13-14-4-2-6-16(10-14)27(32)33/h2-11H,12-13H2,1H3,(H,25,31)/b18-11-.

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

methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 522.43 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).