(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H17IN2O6 — CID 126248972

About (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126248972) has the molecular formula C20H17IN2O6 and a molecular weight of 508.27 g/mol. Its IUPAC name is (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126248972
• Molecular Formula: C20H17IN2O6
• Molecular Weight: 508.27 g/mol
• Exact Mass: 508.01
• IUPAC Name: (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C1=O
• InChI: InChI=1S/C20H17IN2O6/c1-3-29-15-7-5-4-6-14(15)23-19(26)12(18(25)22-20(23)27)8-11-9-13(21)17(24)16(10-11)28-2/h4-10,24H,3H2,1-2H3,(H,22,25,27)/b12-8+
• InChIKey: OZCXKHBDJJCERS-XYOKQWHBSA-N
• XLogP: 3.07
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.27
LogP ≤ 5	3.07
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': 'iodine', '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-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126248972) is (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C1=O.

What is the InChIKey of (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is OZCXKHBDJJCERS-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H17IN2O6/c1-3-29-15-7-5-4-6-14(15)23-19(26)12(18(25)22-20(23)27)8-11-9-13(21)17(24)16(10-11)28-2/h4-10,24H,3H2,1-2H3,(H,22,25,27)/b12-8+.

What are the key properties of (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 508.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126248972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).