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

C25H27ClN2O4 — CID 3937219

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

1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3937219) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3937219
• Molecular Formula: C25H27ClN2O4
• Molecular Weight: 454.95 g/mol
• Exact Mass: 454.17
• IUPAC Name: 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C25H27ClN2O4/c1-2-3-4-5-6-7-15-32-21-13-11-18(12-14-21)16-22-23(29)27-25(31)28(24(22)30)20-10-8-9-19(26)17-20/h8-14,16-17H,2-7,15H2,1H3,(H,27,29,31)
• InChIKey: VNYRJUVFTRPPMQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.95
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3937219) is 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1.

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

The InChIKey is VNYRJUVFTRPPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-2-3-4-5-6-7-15-32-21-13-11-18(12-14-21)16-22-23(29)27-25(31)28(24(22)30)20-10-8-9-19(26)17-20/h8-14,16-17H,2-7,15H2,1H3,(H,27,29,31).

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

1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 454.95 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3937219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).