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

C24H17BrClN3O8 — CID 126403223

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

methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403223) has the molecular formula C24H17BrClN3O8 and a molecular weight of 590.77 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403223
• Molecular Formula: C24H17BrClN3O8
• Molecular Weight: 590.77 g/mol
• Exact Mass: 588.99
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C24H17BrClN3O8/c1-35-23(31)20-7-6-16(37-20)11-28-22(30)18(27-24(28)32)9-14-8-17(25)21(19(10-14)29(33)34)36-12-13-2-4-15(26)5-3-13/h2-10H,11-12H2,1H3,(H,27,32)/b18-9-
• InChIKey: FTUPIRUMKRKOOR-NVMNQCDNSA-N
• XLogP: 5.06
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403223) is methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is FTUPIRUMKRKOOR-NVMNQCDNSA-N. The full InChI is InChI=1S/C24H17BrClN3O8/c1-35-23(31)20-7-6-16(37-20)11-28-22(30)18(27-24(28)32)9-14-8-17(25)21(19(10-14)29(33)34)36-12-13-2-4-15(26)5-3-13/h2-10H,11-12H2,1H3,(H,27,32)/b18-9-.

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

methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 590.77 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).