1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H19Cl2N3O4 — CID 3724258

About 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3724258) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3724258
• Molecular Formula: C24H19Cl2N3O4
• Molecular Weight: 484.34 g/mol
• Exact Mass: 483.08
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1Cl
• InChI: InChI=1S/C24H19Cl2N3O4/c1-13-10-15(14(2)28(13)17-6-4-16(25)5-7-17)11-19-22(30)27-24(32)29(23(19)31)18-8-9-21(33-3)20(26)12-18/h4-12H,1-3H3,(H,27,30,32)
• InChIKey: AKESIRWRQVCFEJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3724258) is 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1Cl.

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

The InChIKey is AKESIRWRQVCFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-13-10-15(14(2)28(13)17-6-4-16(25)5-7-17)11-19-22(30)27-24(32)29(23(19)31)18-8-9-21(33-3)20(26)12-18/h4-12H,1-3H3,(H,27,30,32).

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

1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 484.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3724258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).