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

C23H23BrN2O6 — CID 126197259

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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126197259) has the molecular formula C23H23BrN2O6 and a molecular weight of 503.35 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126197259
• Molecular Formula: C23H23BrN2O6
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.07
• IUPAC Name: (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1OCC
• InChI: InChI=1S/C23H23BrN2O6/c1-3-9-32-19-8-6-15(12-20(19)31-4-2)13-26-22(29)16(21(28)25-23(26)30)10-14-5-7-18(27)17(24)11-14/h5-8,10-12,27H,3-4,9,13H2,1-2H3,(H,25,28,30)/b16-10+
• InChIKey: YTUKNUMLRKONSV-MHWRWJLKSA-N
• XLogP: 4.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126197259) is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1OCC.

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

The InChIKey is YTUKNUMLRKONSV-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H23BrN2O6/c1-3-9-32-19-8-6-15(12-20(19)31-4-2)13-26-22(29)16(21(28)25-23(26)30)10-14-5-7-18(27)17(24)11-14/h5-8,10-12,27H,3-4,9,13H2,1-2H3,(H,25,28,30)/b16-10+.

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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 503.35 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126197259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).