(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C24H15Br2ClN2O5 — CID 126053109

About (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126053109) has the molecular formula C24H15Br2ClN2O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126053109
• Molecular Formula: C24H15Br2ClN2O5
• Molecular Weight: 606.65 g/mol
• Exact Mass: 603.90
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C24H15Br2ClN2O5/c25-19-10-14(11-20(26)21(19)34-12-13-1-3-15(27)4-2-13)9-18-22(31)28-24(33)29(23(18)32)16-5-7-17(30)8-6-16/h1-11,30H,12H2,(H,28,31,33)/b18-9+
• InChIKey: LKSWEGDFPVKVLL-GIJQJNRQSA-N
• XLogP: 5.82
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126053109) is (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.

What is the InChIKey of (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is LKSWEGDFPVKVLL-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H15Br2ClN2O5/c25-19-10-14(11-20(26)21(19)34-12-13-1-3-15(27)4-2-13)9-18-22(31)28-24(33)29(23(18)32)16-5-7-17(30)8-6-16/h1-11,30H,12H2,(H,28,31,33)/b18-9+.

What are the key properties of (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 606.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126053109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).