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

C25H17BrClFN2O4 — CID 124532477

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

(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532477) has the molecular formula C25H17BrClFN2O4 and a molecular weight of 543.78 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532477
• Molecular Formula: C25H17BrClFN2O4
• Molecular Weight: 543.78 g/mol
• Exact Mass: 542.00
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1
• InChI: InChI=1S/C25H17BrClFN2O4/c1-14-2-4-15(5-3-14)13-34-22-20(26)11-16(12-21(22)27)10-19-23(31)29-25(33)30(24(19)32)18-8-6-17(28)7-9-18/h2-12H,13H2,1H3,(H,29,31,33)/b19-10+
• InChIKey: UCUPKVTYUIZALH-VXLYETTFSA-N
• XLogP: 5.80
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	5.80
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-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532477) is (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1.

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

The InChIKey is UCUPKVTYUIZALH-VXLYETTFSA-N. The full InChI is InChI=1S/C25H17BrClFN2O4/c1-14-2-4-15(5-3-14)13-34-22-20(26)11-16(12-21(22)27)10-19-23(31)29-25(33)30(24(19)32)18-8-6-17(28)7-9-18/h2-12H,13H2,1H3,(H,29,31,33)/b19-10+.

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

(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 543.78 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).