5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C22H14Cl2N2O4 — CID 3121493

About 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3121493) has the molecular formula C22H14Cl2N2O4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3121493
• Molecular Formula: C22H14Cl2N2O4
• Molecular Weight: 441.27 g/mol
• Exact Mass: 440.03
• IUPAC Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1
• InChI: InChI=1S/C22H14Cl2N2O4/c1-12-5-7-13(8-6-12)26-21(28)16(20(27)25-22(26)29)11-14-9-10-18(30-14)15-3-2-4-17(23)19(15)24/h2-11H,1H3,(H,25,27,29)
• InChIKey: INONWRWTNGLOPG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.27
LogP ≤ 5	5.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3121493) is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1.

What is the InChIKey of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is INONWRWTNGLOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4/c1-12-5-7-13(8-6-12)26-21(28)16(20(27)25-22(26)29)11-14-9-10-18(30-14)15-3-2-4-17(23)19(15)24/h2-11H,1H3,(H,25,27,29).

What are the key properties of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 441.27 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3121493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).