(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H22N2O4 — CID 56726996

About (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 56726996) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 56726996
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1
• InChI: InChI=1S/C25H22N2O4/c1-3-16(2)17-9-11-19(12-10-17)27-24(29)21(23(28)26-25(27)30)15-20-13-14-22(31-20)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,26,28,30)/b21-15+
• InChIKey: QQIRZVDXWROZPZ-RCCKNPSSSA-N
• XLogP: 5.13
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 56726996) is (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1.

What is the InChIKey of (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is QQIRZVDXWROZPZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-16(2)17-9-11-19(12-10-17)27-24(29)21(23(28)26-25(27)30)15-20-13-14-22(31-20)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,26,28,30)/b21-15+.

What are the key properties of (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 414.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56726996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).