2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

C27H23N5O9 — CID 126227257

About 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126227257) has the molecular formula C27H23N5O9 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126227257
• Molecular Formula: C27H23N5O9
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O
• InChI: InChI=1S/C27H23N5O9/c1-3-17-6-4-5-7-19(17)28-25(33)15-30-26(34)20(29-27(30)35)12-16-8-10-23(24(13-16)40-2)41-22-11-9-18(31(36)37)14-21(22)32(38)39/h4-14H,3,15H2,1-2H3,(H,28,33)(H,29,35)/b20-12+
• InChIKey: KFEDLLVPWFBZSF-UDWIEESQSA-N
• XLogP: 4.40
• TPSA: 183.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126227257) is 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O.

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

The InChIKey is KFEDLLVPWFBZSF-UDWIEESQSA-N. The full InChI is InChI=1S/C27H23N5O9/c1-3-17-6-4-5-7-19(17)28-25(33)15-30-26(34)20(29-27(30)35)12-16-8-10-23(24(13-16)40-2)41-22-11-9-18(31(36)37)14-21(22)32(38)39/h4-14H,3,15H2,1-2H3,(H,28,33)(H,29,35)/b20-12+.

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

2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 561.51 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126227257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).