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

C20H17N3O10 — CID 4655588

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

methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4655588) has the molecular formula C20H17N3O10 and a molecular weight of 459.37 g/mol. Its IUPAC name is methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 4655588
• Molecular Formula: C20H17N3O10
• Molecular Weight: 459.37 g/mol
• Exact Mass: 459.09
• IUPAC Name: methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)COc1c(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H17N3O10/c1-30-16(24)10-32-17-11(4-3-5-14(17)23(28)29)8-13-18(25)22(20(27)21-13)9-12-6-7-15(33-12)19(26)31-2/h3-8H,9-10H2,1-2H3,(H,21,27)
• InChIKey: OIZGQZZPGDXZHD-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 167.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4655588) is methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)COc1c(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1[N+](=O)[O-].

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

The InChIKey is OIZGQZZPGDXZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O10/c1-30-16(24)10-32-17-11(4-3-5-14(17)23(28)29)8-13-18(25)22(20(27)21-13)9-12-6-7-15(33-12)19(26)31-2/h3-8H,9-10H2,1-2H3,(H,21,27).

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

methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 459.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4655588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).