(5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H18N4O6 — CID 5349066

About (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5349066) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 5349066
• Molecular Formula: C24H18N4O6
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.12
• IUPAC Name: (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
• InChI: InChI=1S/C24H18N4O6/c1-2-16-5-3-4-6-20(16)27-23(30)19(22(29)26-24(27)31)13-15-7-10-18(11-8-15)34-21-12-9-17(14-25-21)28(32)33/h3-14H,2H2,1H3,(H,26,29,31)/b19-13+
• InChIKey: LHDBDXKUSTXMDI-CPNJWEJPSA-N
• XLogP: 4.01
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5349066) is (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O.

What is the InChIKey of (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is LHDBDXKUSTXMDI-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-2-16-5-3-4-6-20(16)27-23(30)19(22(29)26-24(27)31)13-15-7-10-18(11-8-15)34-21-12-9-17(14-25-21)28(32)33/h3-14H,2H2,1H3,(H,26,29,31)/b19-13+.

What are the key properties of (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 458.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5349066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).