methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C19H14Br2N2O7 — CID 126405793

About methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126405793) has the molecular formula C19H14Br2N2O7 and a molecular weight of 542.14 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126405793
• Molecular Formula: C19H14Br2N2O7
• Molecular Weight: 542.14 g/mol
• Exact Mass: 539.92
• IUPAC Name: methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)=O)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C19H14Br2N2O7/c1-9(24)29-16-12(20)5-10(6-13(16)21)7-14-17(25)23(19(27)22-14)8-11-3-4-15(30-11)18(26)28-2/h3-7H,8H2,1-2H3,(H,22,27)/b14-7-
• InChIKey: RVNPXTJRCLBKMR-AUWJEWJLSA-N
• XLogP: 3.61
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.14
LogP ≤ 5	3.61
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-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126405793) is methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)=O)c(Br)c3)C2=O)o1.

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

The InChIKey is RVNPXTJRCLBKMR-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H14Br2N2O7/c1-9(24)29-16-12(20)5-10(6-13(16)21)7-14-17(25)23(19(27)22-14)8-11-3-4-15(30-11)18(26)28-2/h3-7H,8H2,1-2H3,(H,22,27)/b14-7-.

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

methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 542.14 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126405793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).