methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C24H18ClN3O8 — CID 126402862

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

methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402862) has the molecular formula C24H18ClN3O8 and a molecular weight of 511.87 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402862
• Molecular Formula: C24H18ClN3O8
• Molecular Weight: 511.87 g/mol
• Exact Mass: 511.08
• IUPAC Name: methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCc3ccccc3)C2=O)o1
• InChI: InChI=1S/C24H18ClN3O8/c1-34-23(30)20-8-7-17(36-20)12-27-22(29)18(26-24(27)31)10-15-9-16(25)11-19(28(32)33)21(15)35-13-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,26,31)/b18-10-
• InChIKey: CUMVBBAKZLFTFV-ZDLGFXPLSA-N
• XLogP: 4.30
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.87
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402862) is methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCc3ccccc3)C2=O)o1.

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

The InChIKey is CUMVBBAKZLFTFV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H18ClN3O8/c1-34-23(30)20-8-7-17(36-20)12-27-22(29)18(26-24(27)31)10-15-9-16(25)11-19(28(32)33)21(15)35-13-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,26,31)/b18-10-.

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

methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 511.87 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).