methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C23H23ClN2O9 — CID 126404214

About methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404214) has the molecular formula C23H23ClN2O9 and a molecular weight of 506.90 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404214
• Molecular Formula: C23H23ClN2O9
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1
• InChI: InChI=1S/C23H23ClN2O9/c1-12(2)34-19(27)11-33-20-13(7-14(24)9-18(20)31-3)8-16-21(28)26(23(30)25-16)10-15-5-6-17(35-15)22(29)32-4/h5-9,12H,10-11H2,1-4H3,(H,25,30)/b16-8-
• InChIKey: LPIBAWVAKWROHX-PXNMLYILSA-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-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404214) is methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is LPIBAWVAKWROHX-PXNMLYILSA-N. The full InChI is InChI=1S/C23H23ClN2O9/c1-12(2)34-19(27)11-33-20-13(7-14(24)9-18(20)31-3)8-16-21(28)26(23(30)25-16)10-15-5-6-17(35-15)22(29)32-4/h5-9,12H,10-11H2,1-4H3,(H,25,30)/b16-8-.

What are the key properties of methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]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-[[5-chloro-3-methoxy-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).