methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H17Cl2N3O6 — CID 126404897

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

methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404897) has the molecular formula C25H17Cl2N3O6 and a molecular weight of 526.33 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404897
• Molecular Formula: C25H17Cl2N3O6
• Molecular Weight: 526.33 g/mol
• Exact Mass: 525.05
• IUPAC Name: methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C25H17Cl2N3O6/c1-34-24(32)21-7-6-17(36-21)12-30-23(31)20(29-25(30)33)10-14-8-18(26)22(19(27)9-14)35-13-16-5-3-2-4-15(16)11-28/h2-10H,12-13H2,1H3,(H,29,33)/b20-10-
• InChIKey: PBJNTKBGGNXCNU-JMIUGGIZSA-N
• XLogP: 4.92
• TPSA: 121.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.33
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
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-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404897) is methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)o1.

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

The InChIKey is PBJNTKBGGNXCNU-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H17Cl2N3O6/c1-34-24(32)21-7-6-17(36-21)12-30-23(31)20(29-25(30)33)10-14-8-18(26)22(19(27)9-14)35-13-16-5-3-2-4-15(16)11-28/h2-10H,12-13H2,1H3,(H,29,33)/b20-10-.

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

methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 526.33 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).