(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C28H17Br2FN2O4 — CID 126064457

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

(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126064457) has the molecular formula C28H17Br2FN2O4 and a molecular weight of 624.26 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126064457
• Molecular Formula: C28H17Br2FN2O4
• Molecular Weight: 624.26 g/mol
• Exact Mass: 621.95
• IUPAC Name: (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)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)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H17Br2FN2O4/c29-19-12-18(13-23-26(34)32-28(36)33(27(23)35)21-10-8-20(31)9-11-21)25(24(30)14-19)37-15-17-6-3-5-16-4-1-2-7-22(16)17/h1-14H,15H2,(H,32,34,36)/b23-13+
• InChIKey: QXKMIOWCRWHXNM-YDZHTSKRSA-N
• XLogP: 6.75
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.26
LogP ≤ 5	6.75
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-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 126064457) is (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)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)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is QXKMIOWCRWHXNM-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H17Br2FN2O4/c29-19-12-18(13-23-26(34)32-28(36)33(27(23)35)21-10-8-20(31)9-11-21)25(24(30)14-19)37-15-17-6-3-5-16-4-1-2-7-22(16)17/h1-14H,15H2,(H,32,34,36)/b23-13+.

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

(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 624.26 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126064457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).