methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H19ClFN3O7 — CID 126404537

About methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404537) has the molecular formula C25H19ClFN3O7 and a molecular weight of 527.89 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404537
• Molecular Formula: C25H19ClFN3O7
• Molecular Weight: 527.89 g/mol
• Exact Mass: 527.09
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C25H19ClFN3O7/c1-35-24(33)21-9-7-15(37-21)12-30-23(32)19(29-25(30)34)11-14-6-8-20(16(26)10-14)36-13-22(31)28-18-5-3-2-4-17(18)27/h2-11H,12-13H2,1H3,(H,28,31)(H,29,34)/b19-11-
• InChIKey: MUBYBSAVDWYBPA-ODLFYWEKSA-N
• XLogP: 3.97
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404537) is methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)C2=O)o1.

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

The InChIKey is MUBYBSAVDWYBPA-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H19ClFN3O7/c1-35-24(33)21-9-7-15(37-21)12-30-23(32)19(29-25(30)34)11-14-6-8-20(16(26)10-14)36-13-22(31)28-18-5-3-2-4-17(18)27/h2-11H,12-13H2,1H3,(H,28,31)(H,29,34)/b19-11-.

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

methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 527.89 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).