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

C25H26N4O11 — CID 126403313

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

methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403313) has the molecular formula C25H26N4O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403313
• Molecular Formula: C25H26N4O11
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.16
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C25H26N4O11/c1-3-38-20-12-15(11-18(29(34)35)22(20)39-14-21(30)27-6-8-37-9-7-27)10-17-23(31)28(25(33)26-17)13-16-4-5-19(40-16)24(32)36-2/h4-5,10-12H,3,6-9,13-14H2,1-2H3,(H,26,33)/b17-10-
• InChIKey: GMGNIGZMKVUGRB-YVLHZVERSA-N
• XLogP: 1.70
• TPSA: 179.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403313) is methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1.

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

The InChIKey is GMGNIGZMKVUGRB-YVLHZVERSA-N. The full InChI is InChI=1S/C25H26N4O11/c1-3-38-20-12-15(11-18(29(34)35)22(20)39-14-21(30)27-6-8-37-9-7-27)10-17-23(31)28(25(33)26-17)13-16-4-5-19(40-16)24(32)36-2/h4-5,10-12H,3,6-9,13-14H2,1-2H3,(H,26,33)/b17-10-.

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

methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 558.50 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).