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

C26H22IN3O9 — CID 126404042

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

methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404042) has the molecular formula C26H22IN3O9 and a molecular weight of 647.38 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404042
• Molecular Formula: C26H22IN3O9
• Molecular Weight: 647.38 g/mol
• Exact Mass: 647.04
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22IN3O9/c1-3-37-22-12-16(10-19(27)23(22)38-14-15-5-4-6-17(9-15)30(34)35)11-20-24(31)29(26(33)28-20)13-18-7-8-21(39-18)25(32)36-2/h4-12H,3,13-14H2,1-2H3,(H,28,33)/b20-11-
• InChIKey: JGXHCLSIEDANOU-JAIQZWGSSA-N
• XLogP: 4.65
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.38
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404042) is methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(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-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is JGXHCLSIEDANOU-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H22IN3O9/c1-3-37-22-12-16(10-19(27)23(22)38-14-15-5-4-6-17(9-15)30(34)35)11-20-24(31)29(26(33)28-20)13-18-7-8-21(39-18)25(32)36-2/h4-12H,3,13-14H2,1-2H3,(H,28,33)/b20-11-.

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

methyl 5-[[(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 647.38 g/mol, XLogP of 4.65, 10 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-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).