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

C25H20FN3O9 — CID 126404557

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

methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404557) has the molecular formula C25H20FN3O9 and a molecular weight of 525.45 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404557
• Molecular Formula: C25H20FN3O9
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.12
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(F)c4)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C25H20FN3O9/c1-35-21-11-15(10-19(29(33)34)22(21)37-13-14-4-3-5-16(26)8-14)9-18-23(30)28(25(32)27-18)12-17-6-7-20(38-17)24(31)36-2/h3-11H,12-13H2,1-2H3,(H,27,32)/b18-9-
• InChIKey: NCFVFKBNCUXUTO-NVMNQCDNSA-N
• XLogP: 3.79
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	3.79
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-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404557) is methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(F)c4)c([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is NCFVFKBNCUXUTO-NVMNQCDNSA-N. The full InChI is InChI=1S/C25H20FN3O9/c1-35-21-11-15(10-19(29(33)34)22(21)37-13-14-4-3-5-16(26)8-14)9-18-23(30)28(25(32)27-18)12-17-6-7-20(38-17)24(31)36-2/h3-11H,12-13H2,1-2H3,(H,27,32)/b18-9-.

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

methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 525.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).