methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C21H19ClN2O8 — CID 4046421

About methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4046421) has the molecular formula C21H19ClN2O8 and a molecular weight of 462.84 g/mol. Its IUPAC name is methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 4046421
• Molecular Formula: C21H19ClN2O8
• Molecular Weight: 462.84 g/mol
• Exact Mass: 462.08
• IUPAC Name: methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(Cl)ccc3OC(C)C(=O)OC)C2=O)o1
• InChI: InChI=1S/C21H19ClN2O8/c1-11(19(26)29-2)31-16-6-4-13(22)8-12(16)9-15-18(25)24(21(28)23-15)10-14-5-7-17(32-14)20(27)30-3/h4-9,11H,10H2,1-3H3,(H,23,28)
• InChIKey: YBISVQXTLZKXDZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.84
LogP ≤ 5	2.75
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4046421) is methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(Cl)ccc3OC(C)C(=O)OC)C2=O)o1.

What is the InChIKey of methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is YBISVQXTLZKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O8/c1-11(19(26)29-2)31-16-6-4-13(22)8-12(16)9-15-18(25)24(21(28)23-15)10-14-5-7-17(32-14)20(27)30-3/h4-9,11H,10H2,1-3H3,(H,23,28).

What are the key properties of methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 462.84 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4046421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).