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

C26H21ClFN3O8 — CID 126404025

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

methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404025) has the molecular formula C26H21ClFN3O8 and a molecular weight of 557.92 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404025
• Molecular Formula: C26H21ClFN3O8
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.10
• IUPAC Name: methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]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)Nc3cccc(F)c3)C2=O)o1
• InChI: InChI=1S/C26H21ClFN3O8/c1-36-21-10-15(27)8-14(23(21)38-13-22(32)29-17-5-3-4-16(28)11-17)9-19-24(33)31(26(35)30-19)12-18-6-7-20(39-18)25(34)37-2/h3-11H,12-13H2,1-2H3,(H,29,32)(H,30,35)/b19-9-
• InChIKey: IYQBJIWFRUKHED-OCKHKDLRSA-N
• XLogP: 3.98
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	3.98
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-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404025) is methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]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)Nc3cccc(F)c3)C2=O)o1.

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

The InChIKey is IYQBJIWFRUKHED-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H21ClFN3O8/c1-36-21-10-15(27)8-14(23(21)38-13-22(32)29-17-5-3-4-16(28)11-17)9-19-24(33)31(26(35)30-19)12-18-6-7-20(39-18)25(34)37-2/h3-11H,12-13H2,1-2H3,(H,29,32)(H,30,35)/b19-9-.

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

methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 557.92 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[5-chloro-2-[2-(3-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).