methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H19ClN2O8 — CID 126414778

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

methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126414778) has the molecular formula C25H19ClN2O8 and a molecular weight of 510.89 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126414778
• Molecular Formula: C25H19ClN2O8
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.08
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C25H19ClN2O8/c1-33-21-12-14(3-9-19(21)36-23(30)15-4-6-16(26)7-5-15)11-18-22(29)28(25(32)27-18)13-17-8-10-20(35-17)24(31)34-2/h3-12H,13H2,1-2H3,(H,27,32)/b18-11-
• InChIKey: XCYLTVJZHKQOJQ-WQRHYEAKSA-N
• XLogP: 4.04
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	4.04
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126414778) is methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)C2=O)o1.

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

The InChIKey is XCYLTVJZHKQOJQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H19ClN2O8/c1-33-21-12-14(3-9-19(21)36-23(30)15-4-6-16(26)7-5-15)11-18-22(29)28(25(32)27-18)13-17-8-10-20(35-17)24(31)34-2/h3-12H,13H2,1-2H3,(H,27,32)/b18-11-.

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

methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 510.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126414778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).