methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C23H22Br2N2O9 — CID 126403594

About methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403594) has the molecular formula C23H22Br2N2O9 and a molecular weight of 630.24 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403594
• Molecular Formula: C23H22Br2N2O9
• Molecular Weight: 630.24 g/mol
• Exact Mass: 627.97
• IUPAC Name: methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C23H22Br2N2O9/c1-5-34-16-9-12(17(24)18(25)19(16)35-11(2)21(29)32-3)8-14-20(28)27(23(31)26-14)10-13-6-7-15(36-13)22(30)33-4/h6-9,11H,5,10H2,1-4H3,(H,26,31)/b14-8-/t11-/m0/s1
• InChIKey: HLACWBZWGSZRID-KSSSLANASA-N
• XLogP: 4.02
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.24
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403594) is methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is HLACWBZWGSZRID-KSSSLANASA-N. The full InChI is InChI=1S/C23H22Br2N2O9/c1-5-34-16-9-12(17(24)18(25)19(16)35-11(2)21(29)32-3)8-14-20(28)27(23(31)26-14)10-13-6-7-15(36-13)22(30)33-4/h6-9,11H,5,10H2,1-4H3,(H,26,31)/b14-8-/t11-/m0/s1.

What are the key properties of methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 630.24 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).