(5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H21ClN4O9 — CID 126086116

About (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126086116) has the molecular formula C28H21ClN4O9 and a molecular weight of 592.95 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126086116
• Molecular Formula: C28H21ClN4O9
• Molecular Weight: 592.95 g/mol
• Exact Mass: 592.10
• IUPAC Name: (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21ClN4O9/c1-3-6-17-11-16(12-21-26(34)30-28(36)31(27(21)35)19-8-5-7-18(29)14-19)13-24(41-4-2)25(17)42-23-10-9-20(32(37)38)15-22(23)33(39)40/h3,5,7-15H,1,4,6H2,2H3,(H,30,34,36)/b21-12+
• InChIKey: MEGCLXUNSQFORW-CIAFOILYSA-N
• XLogP: 5.74
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.95
LogP ≤ 5	5.74
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': 'isolated_alkene', '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-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126086116) is (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is MEGCLXUNSQFORW-CIAFOILYSA-N. The full InChI is InChI=1S/C28H21ClN4O9/c1-3-6-17-11-16(12-21-26(34)30-28(36)31(27(21)35)19-8-5-7-18(29)14-19)13-24(41-4-2)25(17)42-23-10-9-20(32(37)38)15-22(23)33(39)40/h3,5,7-15H,1,4,6H2,2H3,(H,30,34,36)/b21-12+.

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

(5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 592.95 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126086116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).