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

C22H23N3O9 — CID 3897552

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

methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3897552) has the molecular formula C22H23N3O9 and a molecular weight of 473.44 g/mol. Its IUPAC name is methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 3897552
• Molecular Formula: C22H23N3O9
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.14
• IUPAC Name: methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCC(C)Oc1c(OC)cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H23N3O9/c1-5-12(2)33-19-16(25(29)30)9-13(10-18(19)31-3)8-15-20(26)24(22(28)23-15)11-14-6-7-17(34-14)21(27)32-4/h6-10,12H,5,11H2,1-4H3,(H,23,28)
• InChIKey: VADXMECHCPTEBK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.25
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'}, {'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-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3897552) is methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCC(C)Oc1c(OC)cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-].

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

The InChIKey is VADXMECHCPTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O9/c1-5-12(2)33-19-16(25(29)30)9-13(10-18(19)31-3)8-15-20(26)24(22(28)23-15)11-14-6-7-17(34-14)21(27)32-4/h6-10,12H,5,11H2,1-4H3,(H,23,28).

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

methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3897552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).