2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C28H25ClN4O6 — CID 126239828

About 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126239828) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126239828
• Molecular Formula: C28H25ClN4O6
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O
• InChI: InChI=1S/C28H25ClN4O6/c1-17-7-10-19(11-8-17)30-26(35)16-39-23-12-9-18(13-20(23)29)14-22-27(36)33(28(37)32-22)15-25(34)31-21-5-3-4-6-24(21)38-2/h3-14H,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/b22-14+
• InChIKey: LLOLGGNPWYXHLA-HYARGMPZSA-N
• XLogP: 4.21
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126239828) is 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O.

What is the InChIKey of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is LLOLGGNPWYXHLA-HYARGMPZSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-17-7-10-19(11-8-17)30-26(35)16-39-23-12-9-18(13-20(23)29)14-22-27(36)33(28(37)32-22)15-25(34)31-21-5-3-4-6-24(21)38-2/h3-14H,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/b22-14+.

What are the key properties of 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 548.98 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126239828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).