(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H18ClIN4O9 — CID 126089429

About (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126089429) has the molecular formula C26H18ClIN4O9 and a molecular weight of 692.81 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126089429
• Molecular Formula: C26H18ClIN4O9
• Molecular Weight: 692.81 g/mol
• Exact Mass: 691.98
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H18ClIN4O9/c1-3-40-22-11-14(10-18(28)23(22)41-21-8-7-15(31(36)37)12-20(21)32(38)39)9-16-24(33)29-26(35)30(25(16)34)19-6-4-5-17(27)13(19)2/h4-12H,3H2,1-2H3,(H,29,33,35)/b16-9+
• InChIKey: UTKXEIVRZPFOTJ-CXUHLZMHSA-N
• XLogP: 5.93
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126089429) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is UTKXEIVRZPFOTJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H18ClIN4O9/c1-3-40-22-11-14(10-18(28)23(22)41-21-8-7-15(31(36)37)12-20(21)32(38)39)9-16-24(33)29-26(35)30(25(16)34)19-6-4-5-17(27)13(19)2/h4-12H,3H2,1-2H3,(H,29,33,35)/b16-9+.

What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 692.81 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).