(5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C29H25Br2FN2O6 — CID 126136235

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

(5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126136235) has the molecular formula C29H25Br2FN2O6 and a molecular weight of 676.33 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126136235
• Molecular Formula: C29H25Br2FN2O6
• Molecular Weight: 676.33 g/mol
• Exact Mass: 674.01
• IUPAC Name: (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3cccc(F)c3)C2=O)cc1OC
• InChI: InChI=1S/C29H25Br2FN2O6/c1-3-9-39-24-8-7-17(11-25(24)38-2)15-34-28(36)22(27(35)33-29(34)37)13-19-12-20(30)14-23(31)26(19)40-16-18-5-4-6-21(32)10-18/h4-8,10-14H,3,9,15-16H2,1-2H3,(H,33,35,37)/b22-13+
• InChIKey: LJKHGIZOABEAOK-LPYMAVHISA-N
• XLogP: 6.39
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.33
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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 (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126136235) is (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3cccc(F)c3)C2=O)cc1OC.

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

The InChIKey is LJKHGIZOABEAOK-LPYMAVHISA-N. The full InChI is InChI=1S/C29H25Br2FN2O6/c1-3-9-39-24-8-7-17(11-25(24)38-2)15-34-28(36)22(27(35)33-29(34)37)13-19-12-20(30)14-23(31)26(19)40-16-18-5-4-6-21(32)10-18/h4-8,10-14H,3,9,15-16H2,1-2H3,(H,33,35,37)/b22-13+.

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

(5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 676.33 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126136235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).