(5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H19Cl2N3O3 — CID 126081062

About (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126081062) has the molecular formula C27H19Cl2N3O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126081062
• Molecular Formula: C27H19Cl2N3O3
• Molecular Weight: 504.37 g/mol
• Exact Mass: 503.08
• IUPAC Name: (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc2ccccc2c1
• InChI: InChI=1S/C27H19Cl2N3O3/c1-15-12-19(16(2)31(15)20-11-10-17-6-3-4-7-18(17)13-20)14-21-25(33)30-27(35)32(26(21)34)23-9-5-8-22(28)24(23)29/h3-14H,1-2H3,(H,30,33,35)/b21-14+
• InChIKey: USNINFYFNQGLOW-KGENOOAVSA-N
• XLogP: 6.22
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	6.22
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': 'pyrrole_A(118)', '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 (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126081062) is (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc2ccccc2c1.

What is the InChIKey of (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is USNINFYFNQGLOW-KGENOOAVSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3/c1-15-12-19(16(2)31(15)20-11-10-17-6-3-4-7-18(17)13-20)14-21-25(33)30-27(35)32(26(21)34)23-9-5-8-22(28)24(23)29/h3-14H,1-2H3,(H,30,33,35)/b21-14+.

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

(5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 504.37 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126081062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).