methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C22H22N2O9 — CID 4317774

About methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4317774) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 4317774
• Molecular Formula: C22H22N2O9
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.13
• IUPAC Name: methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(OC(C)C(=O)OC)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C22H22N2O9/c1-12(20(26)30-3)32-16-7-5-13(10-18(16)29-2)9-15-19(25)24(22(28)23-15)11-14-6-8-17(33-14)21(27)31-4/h5-10,12H,11H2,1-4H3,(H,23,28)
• InChIKey: SLBCLKQISAYZQX-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4317774) is methyl 5-[[4-[[3-methoxy-4-(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-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(OC(C)C(=O)OC)c(OC)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is SLBCLKQISAYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-12(20(26)30-3)32-16-7-5-13(10-18(16)29-2)9-15-19(25)24(22(28)23-15)11-14-6-8-17(33-14)21(27)31-4/h5-10,12H,11H2,1-4H3,(H,23,28).

What are the key properties of methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 458.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4317774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).