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

C21H19ClN2O9 — CID 6106447

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

methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 6106447) has the molecular formula C21H19ClN2O9 and a molecular weight of 478.84 g/mol. Its IUPAC name is methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 6106447
• Molecular Formula: C21H19ClN2O9
• Molecular Weight: 478.84 g/mol
• Exact Mass: 478.08
• IUPAC Name: methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)COc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC
• InChI: InChI=1S/C21H19ClN2O9/c1-29-16-8-12(22)6-11(18(16)32-10-17(25)30-2)7-14-19(26)24(21(28)23-14)9-13-4-5-15(33-13)20(27)31-3/h4-8H,9-10H2,1-3H3,(H,23,28)/b14-7+
• InChIKey: YYUVBFVPWCESRN-VGOFMYFVSA-N
• XLogP: 2.37
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.84
LogP ≤ 5	2.37
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-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 6106447) is methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)COc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC.

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

The InChIKey is YYUVBFVPWCESRN-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H19ClN2O9/c1-29-16-8-12(22)6-11(18(16)32-10-17(25)30-2)7-14-19(26)24(21(28)23-14)9-13-4-5-15(33-13)20(27)31-3/h4-8H,9-10H2,1-3H3,(H,23,28)/b14-7+.

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

methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 478.84 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6106447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).