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

C22H22BrClN2O7 — CID 126403528

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

methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403528) has the molecular formula C22H22BrClN2O7 and a molecular weight of 541.78 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403528
• Molecular Formula: C22H22BrClN2O7
• Molecular Weight: 541.78 g/mol
• Exact Mass: 540.03
• IUPAC Name: methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-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)c(Br)c(Cl)c1OC(C)C
• InChI: InChI=1S/C22H22BrClN2O7/c1-5-31-16-9-12(17(23)18(24)19(16)32-11(2)3)8-14-20(27)26(22(29)25-14)10-13-6-7-15(33-13)21(28)30-4/h6-9,11H,5,10H2,1-4H3,(H,25,29)/b14-8-
• InChIKey: GSLQBRZIVQDUQM-ZSOIEALJSA-N
• XLogP: 4.76
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403528) is methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-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)c(Br)c(Cl)c1OC(C)C.

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

The InChIKey is GSLQBRZIVQDUQM-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H22BrClN2O7/c1-5-31-16-9-12(17(23)18(24)19(16)32-11(2)3)8-14-20(27)26(22(29)25-14)10-13-6-7-15(33-13)21(28)30-4/h6-9,11H,5,10H2,1-4H3,(H,25,29)/b14-8-.

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

methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 541.78 g/mol, XLogP of 4.76, 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-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).