methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C27H23ClFN3O8 — CID 126404000

About methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404000) has the molecular formula C27H23ClFN3O8 and a molecular weight of 571.95 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404000
• Molecular Formula: C27H23ClFN3O8
• Molecular Weight: 571.95 g/mol
• Exact Mass: 571.12
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C27H23ClFN3O8/c1-3-38-22-11-15(9-19(28)24(22)39-14-23(33)30-17-6-4-5-16(29)12-17)10-20-25(34)32(27(36)31-20)13-18-7-8-21(40-18)26(35)37-2/h4-12H,3,13-14H2,1-2H3,(H,30,33)(H,31,36)/b20-10-
• InChIKey: ITKHDAATGDSYJK-JMIUGGIZSA-N
• XLogP: 4.37
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404000) is methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is ITKHDAATGDSYJK-JMIUGGIZSA-N. The full InChI is InChI=1S/C27H23ClFN3O8/c1-3-38-22-11-15(9-19(28)24(22)39-14-23(33)30-17-6-4-5-16(29)12-17)10-20-25(34)32(27(36)31-20)13-18-7-8-21(40-18)26(35)37-2/h4-12H,3,13-14H2,1-2H3,(H,30,33)(H,31,36)/b20-10-.

What are the key properties of methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 571.95 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).