(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C28H18ClN3O6 — CID 124533079

About (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 124533079) has the molecular formula C28H18ClN3O6 and a molecular weight of 527.92 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533079
• Molecular Formula: C28H18ClN3O6
• Molecular Weight: 527.92 g/mol
• Exact Mass: 527.09
• IUPAC Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H18ClN3O6/c1-17-7-9-19(10-8-17)31-27(34)23(26(33)30(28(31)35)18-5-3-2-4-6-18)16-21-12-14-25(38-21)22-15-20(32(36)37)11-13-24(22)29/h2-16H,1H3/b23-16+
• InChIKey: IYZMMKFNGZBRKY-XQNSMLJCSA-N
• XLogP: 6.40
• TPSA: 113.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 124533079) is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)N(c3ccccc3)C2=O)cc1.

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

The InChIKey is IYZMMKFNGZBRKY-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H18ClN3O6/c1-17-7-9-19(10-8-17)31-27(34)23(26(33)30(28(31)35)18-5-3-2-4-6-18)16-21-12-14-25(38-21)22-15-20(32(36)37)11-13-24(22)29/h2-16H,1H3/b23-16+.

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

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 527.92 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).