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

C23H23ClN2O9 — CID 126403092

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

methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403092) has the molecular formula C23H23ClN2O9 and a molecular weight of 506.90 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403092
• Molecular Formula: C23H23ClN2O9
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC
• InChI: InChI=1S/C23H23ClN2O9/c1-5-33-21(28)12(2)34-19-15(24)8-13(10-18(19)31-3)9-16-20(27)26(23(30)25-16)11-14-6-7-17(35-14)22(29)32-4/h6-10,12H,5,11H2,1-4H3,(H,25,30)/b16-9-/t12-/m0/s1
• InChIKey: BZNSEBXHIHVKIO-PFSWGADMSA-N
• XLogP: 3.15
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.90
LogP ≤ 5	3.15
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-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403092) is methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC.

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

The InChIKey is BZNSEBXHIHVKIO-PFSWGADMSA-N. The full InChI is InChI=1S/C23H23ClN2O9/c1-5-33-21(28)12(2)34-19-15(24)8-13(10-18(19)31-3)9-16-20(27)26(23(30)25-16)11-14-6-7-17(35-14)22(29)32-4/h6-10,12H,5,11H2,1-4H3,(H,25,30)/b16-9-/t12-/m0/s1.

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

methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 506.90 g/mol, XLogP of 3.15, 9 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-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).