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

C24H16BrCl3N2O6 — CID 126404101

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

methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404101) has the molecular formula C24H16BrCl3N2O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404101
• Molecular Formula: C24H16BrCl3N2O6
• Molecular Weight: 614.66 g/mol
• Exact Mass: 611.93
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCc3ccc(Cl)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C24H16BrCl3N2O6/c1-34-23(32)20-5-3-15(36-20)10-30-22(31)19(29-24(30)33)8-13-7-14(26)9-16(25)21(13)35-11-12-2-4-17(27)18(28)6-12/h2-9H,10-11H2,1H3,(H,29,33)/b19-8-
• InChIKey: JXNWTTGHHMGUPA-UWVJOHFNSA-N
• XLogP: 6.46
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404101) is methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCc3ccc(Cl)c(Cl)c3)C2=O)o1.

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

The InChIKey is JXNWTTGHHMGUPA-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H16BrCl3N2O6/c1-34-23(32)20-5-3-15(36-20)10-30-22(31)19(29-24(30)33)8-13-7-14(26)9-16(25)21(13)35-11-12-2-4-17(27)18(28)6-12/h2-9H,10-11H2,1H3,(H,29,33)/b19-8-.

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

methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 614.66 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).