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

C22H14I2N4O8 — CID 126402459

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

methyl 5-[[(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402459) has the molecular formula C22H14I2N4O8 and a molecular weight of 716.18 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3,5-diiodo-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-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402459
• Molecular Formula: C22H14I2N4O8
• Molecular Weight: 716.18 g/mol
• Exact Mass: 715.89
• IUPAC Name: methyl 5-[[(4Z)-4-[[3,5-diiodo-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\c3cc(I)c(Oc4ccc([N+](=O)[O-])cn4)c(I)c3)C2=O)o1
• InChI: InChI=1S/C22H14I2N4O8/c1-34-21(30)17-4-3-13(35-17)10-27-20(29)16(26-22(27)31)8-11-6-14(23)19(15(24)7-11)36-18-5-2-12(9-25-18)28(32)33/h2-9H,10H2,1H3,(H,26,31)/b16-8-
• InChIKey: AABLJDIXLKSVIA-PXNMLYILSA-N
• XLogP: 4.46
• TPSA: 154.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.18
LogP ≤ 5	4.46
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-[[3,5-diiodo-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-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402459) is methyl 5-[[(4Z)-4-[[3,5-diiodo-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-[[3,5-diiodo-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-[[3,5-diiodo-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\c3cc(I)c(Oc4ccc([N+](=O)[O-])cn4)c(I)c3)C2=O)o1.

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

The InChIKey is AABLJDIXLKSVIA-PXNMLYILSA-N. The full InChI is InChI=1S/C22H14I2N4O8/c1-34-21(30)17-4-3-13(35-17)10-27-20(29)16(26-22(27)31)8-11-6-14(23)19(15(24)7-11)36-18-5-2-12(9-25-18)28(32)33/h2-9H,10H2,1H3,(H,26,31)/b16-8-.

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

methyl 5-[[(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 716.18 g/mol, XLogP of 4.46, 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-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).