methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C22H21BrN2O9 — CID 126404629

About methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404629) has the molecular formula C22H21BrN2O9 and a molecular weight of 537.32 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-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-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404629
• Molecular Formula: C22H21BrN2O9
• Molecular Weight: 537.32 g/mol
• Exact Mass: 536.04
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)cc3Br)C2=O)o1
• InChI: InChI=1S/C22H21BrN2O9/c1-11(20(27)31-3)33-18-9-14(23)12(8-17(18)30-2)7-15-19(26)25(22(29)24-15)10-13-5-6-16(34-13)21(28)32-4/h5-9,11H,10H2,1-4H3,(H,24,29)/b15-7-/t11-/m1/s1
• InChIKey: OQYBYZGGKSQIOF-LYGDGENHSA-N
• XLogP: 2.87
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	2.87
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-bromo-5-methoxy-4-[(2R)-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-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404629) is methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-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-bromo-5-methoxy-4-[(2R)-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-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)cc3Br)C2=O)o1.

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

The InChIKey is OQYBYZGGKSQIOF-LYGDGENHSA-N. The full InChI is InChI=1S/C22H21BrN2O9/c1-11(20(27)31-3)33-18-9-14(23)12(8-17(18)30-2)7-15-19(26)25(22(29)24-15)10-13-5-6-16(34-13)21(28)32-4/h5-9,11H,10H2,1-4H3,(H,24,29)/b15-7-/t11-/m1/s1.

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

methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 537.32 g/mol, XLogP of 2.87, 8 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-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).