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

C22H23IN2O7 — CID 126404830

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

methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404830) has the molecular formula C22H23IN2O7 and a molecular weight of 554.34 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404830
• Molecular Formula: C22H23IN2O7
• Molecular Weight: 554.34 g/mol
• Exact Mass: 554.05
• IUPAC Name: methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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)c1OC(C)C
• InChI: InChI=1S/C22H23IN2O7/c1-5-30-18-10-13(8-15(23)19(18)31-12(2)3)9-16-20(26)25(22(28)24-16)11-14-6-7-17(32-14)21(27)29-4/h6-10,12H,5,11H2,1-4H3,(H,24,28)/b16-9-
• InChIKey: NRIRXIJVYGFMTR-SXGWCWSVSA-N
• XLogP: 3.95
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404830) is methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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)c1OC(C)C.

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

The InChIKey is NRIRXIJVYGFMTR-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H23IN2O7/c1-5-30-18-10-13(8-15(23)19(18)31-12(2)3)9-16-20(26)25(22(28)24-16)11-14-6-7-17(32-14)21(27)29-4/h6-10,12H,5,11H2,1-4H3,(H,24,28)/b16-9-.

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

methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 554.34 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).