5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C26H19Cl3N2O6 — CID 2892797

About 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2892797) has the molecular formula C26H19Cl3N2O6 and a molecular weight of 561.81 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 2892797
• Molecular Formula: C26H19Cl3N2O6
• Molecular Weight: 561.81 g/mol
• Exact Mass: 560.03
• IUPAC Name: 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H19Cl3N2O6/c1-2-36-22-12-15(11-21(29)23(22)37-13-14-3-8-19(27)20(28)10-14)9-18-24(33)30-26(35)31(25(18)34)16-4-6-17(32)7-5-16/h3-12,32H,2,13H2,1H3,(H,30,33,35)
• InChIKey: UQWTWWCBSGVMLM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2892797) is 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is UQWTWWCBSGVMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O6/c1-2-36-22-12-15(11-21(29)23(22)37-13-14-3-8-19(27)20(28)10-14)9-18-24(33)30-26(35)31(25(18)34)16-4-6-17(32)7-5-16/h3-12,32H,2,13H2,1H3,(H,30,33,35).

What are the key properties of 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 561.81 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2892797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).