(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C25H18Br2N2O4 — CID 126055050

About (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126055050) has the molecular formula C25H18Br2N2O4 and a molecular weight of 570.24 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055050
• Molecular Formula: C25H18Br2N2O4
• Molecular Weight: 570.24 g/mol
• Exact Mass: 567.96
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(COc2c(Br)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1
• InChI: InChI=1S/C25H18Br2N2O4/c1-15-7-9-16(10-8-15)14-33-22-20(26)12-17(13-21(22)27)11-19-23(30)28-25(32)29(24(19)31)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,30,32)/b19-11+
• InChIKey: TXYSJWHQLDOVBQ-YBFXNURJSA-N
• XLogP: 5.77
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.24
LogP ≤ 5	5.77
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)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 126055050) is (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is Cc1ccc(COc2c(Br)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1.

What is the InChIKey of (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is TXYSJWHQLDOVBQ-YBFXNURJSA-N. The full InChI is InChI=1S/C25H18Br2N2O4/c1-15-7-9-16(10-8-15)14-33-22-20(26)12-17(13-21(22)27)11-19-23(30)28-25(32)29(24(19)31)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,30,32)/b19-11+.

What are the key properties of (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 570.24 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).