methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C24H16BrClN2O7 — CID 126415048

About methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126415048) has the molecular formula C24H16BrClN2O7 and a molecular weight of 559.76 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126415048
• Molecular Formula: C24H16BrClN2O7
• Molecular Weight: 559.76 g/mol
• Exact Mass: 557.98
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc(Br)cc3)C2=O)o1
• InChI: InChI=1S/C24H16BrClN2O7/c1-33-23(31)20-9-7-17(34-20)12-28-21(29)18(27-24(28)32)11-14-10-16(26)6-8-19(14)35-22(30)13-2-4-15(25)5-3-13/h2-11H,12H2,1H3,(H,27,32)/b18-11-
• InChIKey: ZYLQBXCPSSCRAW-WQRHYEAKSA-N
• XLogP: 4.79
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.79
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126415048) is methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc(Br)cc3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is ZYLQBXCPSSCRAW-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H16BrClN2O7/c1-33-23(31)20-9-7-17(34-20)12-28-21(29)18(27-24(28)32)11-14-10-16(26)6-8-19(14)35-22(30)13-2-4-15(25)5-3-13/h2-11H,12H2,1H3,(H,27,32)/b18-11-.

What are the key properties of methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 559.76 g/mol, XLogP of 4.79, 6 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-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126415048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).