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

C26H22FN3O8 — CID 126404138

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

methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404138) has the molecular formula C26H22FN3O8 and a molecular weight of 523.47 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404138
• Molecular Formula: C26H22FN3O8
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C26H22FN3O8/c1-35-22-12-15(7-9-20(22)37-14-23(31)28-18-6-4-3-5-17(18)27)11-19-24(32)30(26(34)29-19)13-16-8-10-21(38-16)25(33)36-2/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,34)/b19-11-
• InChIKey: KBPCYYKUWPLYPZ-ODLFYWEKSA-N
• XLogP: 3.32
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	3.32
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-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404138) is methyl 5-[[(4Z)-4-[[4-[2-(2-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-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1.

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

The InChIKey is KBPCYYKUWPLYPZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H22FN3O8/c1-35-22-12-15(7-9-20(22)37-14-23(31)28-18-6-4-3-5-17(18)27)11-19-24(32)30(26(34)29-19)13-16-8-10-21(38-16)25(33)36-2/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,34)/b19-11-.

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

methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 523.47 g/mol, XLogP of 3.32, 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-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).