methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C23H23ClN2O9 — CID 126403775

About methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403775) has the molecular formula C23H23ClN2O9 and a molecular weight of 506.90 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403775
• Molecular Formula: C23H23ClN2O9
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC
• InChI: InChI=1S/C23H23ClN2O9/c1-4-32-18-10-13(8-15(24)20(18)34-12-19(27)33-5-2)9-16-21(28)26(23(30)25-16)11-14-6-7-17(35-14)22(29)31-3/h6-10H,4-5,11-12H2,1-3H3,(H,25,30)/b16-9-
• InChIKey: GRZIDUNGJLYRSJ-SXGWCWSVSA-N
• XLogP: 3.15
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.90
LogP ≤ 5	3.15
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-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403775) is methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC.

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

The InChIKey is GRZIDUNGJLYRSJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C23H23ClN2O9/c1-4-32-18-10-13(8-15(24)20(18)34-12-19(27)33-5-2)9-16-21(28)26(23(30)25-16)11-14-6-7-17(35-14)22(29)31-3/h6-10H,4-5,11-12H2,1-3H3,(H,25,30)/b16-9-.

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

methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 506.90 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).