(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H15Br2ClN2O4 — CID 126060353

About (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126060353) has the molecular formula C20H15Br2ClN2O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126060353
• Molecular Formula: C20H15Br2ClN2O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 539.91
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br
• InChI: InChI=1S/C20H15Br2ClN2O4/c1-2-7-29-17-13(21)9-11(10-14(17)22)8-12-18(26)24-20(28)25(19(12)27)16-6-4-3-5-15(16)23/h3-6,8-10H,2,7H2,1H3,(H,24,26,28)/b12-8+
• InChIKey: DXFQOHKKIGQDAG-XYOKQWHBSA-N
• XLogP: 5.32
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.32
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-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126060353) is (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br.

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

The InChIKey is DXFQOHKKIGQDAG-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H15Br2ClN2O4/c1-2-7-29-17-13(21)9-11(10-14(17)22)8-12-18(26)24-20(28)25(19(12)27)16-6-4-3-5-15(16)23/h3-6,8-10H,2,7H2,1H3,(H,24,26,28)/b12-8+.

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

(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 542.61 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126060353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).