methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H28N2O9 — CID 126402598

About methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402598) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402598
• Molecular Formula: C26H28N2O9
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C26H28N2O9/c1-6-8-17-11-16(13-21(35-7-2)22(17)36-15(3)24(30)33-4)12-19-23(29)28(26(32)27-19)14-18-9-10-20(37-18)25(31)34-5/h6,9-13,15H,1,7-8,14H2,2-5H3,(H,27,32)/b19-12-/t15-/m0/s1
• InChIKey: BNOZVYAPLQHSGI-CCRNYGKSSA-N
• XLogP: 3.23
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402598) is methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is BNOZVYAPLQHSGI-CCRNYGKSSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-6-8-17-11-16(13-21(35-7-2)22(17)36-15(3)24(30)33-4)12-19-23(29)28(26(32)27-19)14-18-9-10-20(37-18)25(31)34-5/h6,9-13,15H,1,7-8,14H2,2-5H3,(H,27,32)/b19-12-/t15-/m0/s1.

What are the key properties of methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).