methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C20H15Br2N3O7 — CID 126404845

About methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404845) has the molecular formula C20H15Br2N3O7 and a molecular weight of 569.16 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404845
• Molecular Formula: C20H15Br2N3O7
• Molecular Weight: 569.16 g/mol
• Exact Mass: 566.93
• IUPAC Name: methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)c(Br)c3Br)C2=O)o1
• InChI: InChI=1S/C20H15Br2N3O7/c1-29-14-8-10(15(21)16(22)17(14)31-6-5-23)7-12-18(26)25(20(28)24-12)9-11-3-4-13(32-11)19(27)30-2/h3-4,7-8H,6,9H2,1-2H3,(H,24,28)/b12-7-
• InChIKey: NZDKEAJLHUAQPM-GHXNOFRVSA-N
• XLogP: 3.60
• TPSA: 131.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.16
LogP ≤ 5	3.60
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404845) is methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)c(Br)c3Br)C2=O)o1.

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

The InChIKey is NZDKEAJLHUAQPM-GHXNOFRVSA-N. The full InChI is InChI=1S/C20H15Br2N3O7/c1-29-14-8-10(15(21)16(22)17(14)31-6-5-23)7-12-18(26)25(20(28)24-12)9-11-3-4-13(32-11)19(27)30-2/h3-4,7-8H,6,9H2,1-2H3,(H,24,28)/b12-7-.

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

methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 569.16 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).