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

C24H18Cl3N3O4 — CID 126100984

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

(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126100984) has the molecular formula C24H18Cl3N3O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126100984
• Molecular Formula: C24H18Cl3N3O4
• Molecular Weight: 518.78 g/mol
• Exact Mass: 517.04
• IUPAC Name: (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c1C
• InChI: InChI=1S/C24H18Cl3N3O4/c1-12-9-14(13(2)29(12)19-11-15(25)7-8-20(19)34-3)10-16-22(31)28-24(33)30(23(16)32)18-6-4-5-17(26)21(18)27/h4-11H,1-3H3,(H,28,31,33)/b16-10+
• InChIKey: FDRRLGGKHCUADC-MHWRWJLKSA-N
• XLogP: 5.73
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	5.73
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 (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126100984) is (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c1C.

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

The InChIKey is FDRRLGGKHCUADC-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H18Cl3N3O4/c1-12-9-14(13(2)29(12)19-11-15(25)7-8-20(19)34-3)10-16-22(31)28-24(33)30(23(16)32)18-6-4-5-17(26)21(18)27/h4-11H,1-3H3,(H,28,31,33)/b16-10+.

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

(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 518.78 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126100984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).