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

C24H18N4O7 — CID 5349039

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

(5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5349039) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 5349039
• Molecular Formula: C24H18N4O7
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.12
• IUPAC Name: (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1
• InChI: InChI=1S/C24H18N4O7/c1-2-34-19-5-3-4-16(13-19)27-23(30)20(22(29)26-24(27)31)12-15-6-9-18(10-7-15)35-21-11-8-17(14-25-21)28(32)33/h3-14H,2H2,1H3,(H,26,29,31)/b20-12+
• InChIKey: BHHDHGGVLLCDRX-UDWIEESQSA-N
• XLogP: 3.85
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5349039) is (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1.

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

The InChIKey is BHHDHGGVLLCDRX-UDWIEESQSA-N. The full InChI is InChI=1S/C24H18N4O7/c1-2-34-19-5-3-4-16(13-19)27-23(30)20(22(29)26-24(27)31)12-15-6-9-18(10-7-15)35-21-11-8-17(14-25-21)28(32)33/h3-14H,2H2,1H3,(H,26,29,31)/b20-12+.

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

(5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 474.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5349039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).