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

C23H25ClN2O7 — CID 4568776

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

methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4568776) has the molecular formula C23H25ClN2O7 and a molecular weight of 476.91 g/mol. Its IUPAC name is methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 4568776
• Molecular Formula: C23H25ClN2O7
• Molecular Weight: 476.91 g/mol
• Exact Mass: 476.14
• IUPAC Name: methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC(C)(C)C
• InChI: InChI=1S/C23H25ClN2O7/c1-6-31-18-11-13(9-15(24)19(18)33-23(2,3)4)10-16-20(27)26(22(29)25-16)12-14-7-8-17(32-14)21(28)30-5/h7-11H,6,12H2,1-5H3,(H,25,29)
• InChIKey: XMIUULKIYDZHEG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4568776) is methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC(C)(C)C.

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

The InChIKey is XMIUULKIYDZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7/c1-6-31-18-11-13(9-15(24)19(18)33-23(2,3)4)10-16-20(27)26(22(29)25-16)12-14-7-8-17(32-14)21(28)30-5/h7-11H,6,12H2,1-5H3,(H,25,29).

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

methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 476.91 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4568776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).