(5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C25H27N3O6 — CID 124546279

About (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124546279) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124546279
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C25H27N3O6/c1-2-3-4-5-6-7-16-34-21-14-8-18(9-15-21)17-22-23(29)26-25(31)27(24(22)30)19-10-12-20(13-11-19)28(32)33/h8-15,17H,2-7,16H2,1H3,(H,26,29,31)/b22-17-
• InChIKey: PESFQMLDXPHEEG-XLNRJJMWSA-N
• XLogP: 5.00
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 124546279) is (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is PESFQMLDXPHEEG-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-2-3-4-5-6-7-16-34-21-14-8-18(9-15-21)17-22-23(29)26-25(31)27(24(22)30)19-10-12-20(13-11-19)28(32)33/h8-15,17H,2-7,16H2,1H3,(H,26,29,31)/b22-17-.

What are the key properties of (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 465.51 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124546279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).