(5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C24H25IN2O5 — CID 21378073

About (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21378073) has the molecular formula C24H25IN2O5 and a molecular weight of 548.38 g/mol. Its IUPAC name is (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 21378073
• Molecular Formula: C24H25IN2O5
• Molecular Weight: 548.38 g/mol
• Exact Mass: 548.08
• IUPAC Name: (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OC(C)CC
• InChI: InChI=1S/C24H25IN2O5/c1-5-15(4)32-21-18(25)12-16(13-20(21)31-6-2)11-17-22(28)26-24(30)27(23(17)29)19-10-8-7-9-14(19)3/h7-13,15H,5-6H2,1-4H3,(H,26,28,30)/b17-11+
• InChIKey: OMQUOJJMWVMKGB-GZTJUZNOSA-N
• XLogP: 4.84
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21378073) is (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OC(C)CC.

What is the InChIKey of (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is OMQUOJJMWVMKGB-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H25IN2O5/c1-5-15(4)32-21-18(25)12-16(13-20(21)31-6-2)11-17-22(28)26-24(30)27(23(17)29)19-10-8-7-9-14(19)3/h7-13,15H,5-6H2,1-4H3,(H,26,28,30)/b17-11+.

What are the key properties of (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 548.38 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21378073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).