(5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

C25H16Cl2N4O9 — CID 126094808

About (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126094808) has the molecular formula C25H16Cl2N4O9 and a molecular weight of 587.33 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126094808
• Molecular Formula: C25H16Cl2N4O9
• Molecular Weight: 587.33 g/mol
• Exact Mass: 586.03
• IUPAC Name: (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16Cl2N4O9/c1-2-39-21-11-13(9-15-23(32)28-25(34)29(24(15)33)18-6-4-3-5-16(18)26)10-17(27)22(21)40-20-8-7-14(30(35)36)12-19(20)31(37)38/h3-12H,2H2,1H3,(H,28,32,34)/b15-9+
• InChIKey: JPGVALQGYPJERU-OQLLNIDSSA-N
• XLogP: 5.67
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.33
LogP ≤ 5	5.67
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126094808) is (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is JPGVALQGYPJERU-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H16Cl2N4O9/c1-2-39-21-11-13(9-15-23(32)28-25(34)29(24(15)33)18-6-4-3-5-16(18)26)10-17(27)22(21)40-20-8-7-14(30(35)36)12-19(20)31(37)38/h3-12H,2H2,1H3,(H,28,32,34)/b15-9+.

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

(5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 587.33 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126094808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).