methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C27H21ClN2O10 — CID 126414952

About methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126414952) has the molecular formula C27H21ClN2O10 and a molecular weight of 568.92 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126414952
• Molecular Formula: C27H21ClN2O10
• Molecular Weight: 568.92 g/mol
• Exact Mass: 568.09
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C27H21ClN2O10/c1-14(31)38-21-7-4-15(12-23(21)36-2)25(33)40-20-8-5-17(28)10-16(20)11-19-24(32)30(27(35)29-19)13-18-6-9-22(39-18)26(34)37-3/h4-12H,13H2,1-3H3,(H,29,35)/b19-11-
• InChIKey: YKFSXWZITKPUSY-ODLFYWEKSA-N
• XLogP: 3.97
• TPSA: 150.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.92
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126414952) is methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is YKFSXWZITKPUSY-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H21ClN2O10/c1-14(31)38-21-7-4-15(12-23(21)36-2)25(33)40-20-8-5-17(28)10-16(20)11-19-24(32)30(27(35)29-19)13-18-6-9-22(39-18)26(34)37-3/h4-12H,13H2,1-3H3,(H,29,35)/b19-11-.

What are the key properties of methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 568.92 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126414952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).