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

C24H15BrClFN2O4 — CID 124532674

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

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532674) has the molecular formula C24H15BrClFN2O4 and a molecular weight of 529.75 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532674
• Molecular Formula: C24H15BrClFN2O4
• Molecular Weight: 529.75 g/mol
• Exact Mass: 527.99
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H15BrClFN2O4/c25-16-3-10-21(33-13-14-1-4-17(26)5-2-14)15(11-16)12-20-22(30)28-24(32)29(23(20)31)19-8-6-18(27)7-9-19/h1-12H,13H2,(H,28,30,32)/b20-12+
• InChIKey: YJYQABAJTDPYHX-UDWIEESQSA-N
• XLogP: 5.49
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	5.49
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': '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-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532674) is (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is YJYQABAJTDPYHX-UDWIEESQSA-N. The full InChI is InChI=1S/C24H15BrClFN2O4/c25-16-3-10-21(33-13-14-1-4-17(26)5-2-14)15(11-16)12-20-22(30)28-24(32)29(23(20)31)19-8-6-18(27)7-9-19/h1-12H,13H2,(H,28,30,32)/b20-12+.

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

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 529.75 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).