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

C27H23BrN2O6 — CID 4656037

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

5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4656037) has the molecular formula C27H23BrN2O6 and a molecular weight of 551.39 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 4656037
• Molecular Formula: C27H23BrN2O6
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.07
• IUPAC Name: 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1
• InChI: InChI=1S/C27H23BrN2O6/c1-17-7-6-8-19(13-17)30-26(32)21(25(31)29-27(30)33)14-18-15-22(28)24(23(16-18)34-2)36-12-11-35-20-9-4-3-5-10-20/h3-10,13-16H,11-12H2,1-2H3,(H,29,31,33)
• InChIKey: GIZBVDYTCCMENU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	4.89
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': 'Aliphatic_long_chain', '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 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 4656037) is 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1.

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

The InChIKey is GIZBVDYTCCMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O6/c1-17-7-6-8-19(13-17)30-26(32)21(25(31)29-27(30)33)14-18-15-22(28)24(23(16-18)34-2)36-12-11-35-20-9-4-3-5-10-20/h3-10,13-16H,11-12H2,1-2H3,(H,29,31,33).

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

5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 551.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4656037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).