(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C25H28N2O6 — CID 126196502

About (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126196502) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126196502
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccccc3OCC)C2=O)cc1OCC
• InChI: InChI=1S/C25H28N2O6/c1-4-13-33-21-12-11-17(14-22(21)32-6-3)16-27-24(29)19(23(28)26-25(27)30)15-18-9-7-8-10-20(18)31-5-2/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,26,28,30)/b19-15+
• InChIKey: QZGFHVQXIUQGAC-XDJHFCHBSA-N
• XLogP: 3.93
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126196502) is (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccccc3OCC)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is QZGFHVQXIUQGAC-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-13-33-21-12-11-17(14-22(21)32-6-3)16-27-24(29)19(23(28)26-25(27)30)15-18-9-7-8-10-20(18)31-5-2/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,26,28,30)/b19-15+.

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

(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 452.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126196502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).