methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C26H24FN3O5 — CID 6053581

About methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 6053581) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 6053581
• Molecular Formula: C26H24FN3O5
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.17
• IUPAC Name: methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O
• InChI: InChI=1S/C26H24FN3O5/c1-16-12-19(13-23-25(32)29(26(33)28-23)14-24(31)34-3)17(2)30(16)20-8-10-21(11-9-20)35-15-18-6-4-5-7-22(18)27/h4-13H,14-15H2,1-3H3,(H,28,33)/b23-13+
• InChIKey: RGWHVTQECNHXLD-YDZHTSKRSA-N
• XLogP: 3.88
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 6053581) is methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O.

What is the InChIKey of methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is RGWHVTQECNHXLD-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-16-12-19(13-23-25(32)29(26(33)28-23)14-24(31)34-3)17(2)30(16)20-8-10-21(11-9-20)35-15-18-6-4-5-7-22(18)27/h4-13H,14-15H2,1-3H3,(H,28,33)/b23-13+.

What are the key properties of methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?

methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 477.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 6053581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).