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

C24H17BrFN3O8 — CID 126407621

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

methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126407621) has the molecular formula C24H17BrFN3O8 and a molecular weight of 574.32 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126407621
• Molecular Formula: C24H17BrFN3O8
• Molecular Weight: 574.32 g/mol
• Exact Mass: 573.02
• IUPAC Name: methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCc3ccccc3F)C2=O)o1
• InChI: InChI=1S/C24H17BrFN3O8/c1-35-23(31)20-7-6-16(37-20)11-28-22(30)18(27-24(28)32)9-14-8-15(25)10-19(29(33)34)21(14)36-12-13-4-2-3-5-17(13)26/h2-10H,11-12H2,1H3,(H,27,32)/b18-9-
• InChIKey: YUUSJIWBFKKDHK-NVMNQCDNSA-N
• XLogP: 4.55
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.32
LogP ≤ 5	4.55
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-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126407621) is methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCc3ccccc3F)C2=O)o1.

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

The InChIKey is YUUSJIWBFKKDHK-NVMNQCDNSA-N. The full InChI is InChI=1S/C24H17BrFN3O8/c1-35-23(31)20-7-6-16(37-20)11-28-22(30)18(27-24(28)32)9-14-8-15(25)10-19(29(33)34)21(14)36-12-13-4-2-3-5-17(13)26/h2-10H,11-12H2,1H3,(H,27,32)/b18-9-.

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

methyl 5-[[(4Z)-4-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 574.32 g/mol, XLogP of 4.55, 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-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126407621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).