(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C27H19BrFN3O6 — CID 124532651

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

(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532651) has the molecular formula C27H19BrFN3O6 and a molecular weight of 580.37 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532651
• Molecular Formula: C27H19BrFN3O6
• Molecular Weight: 580.37 g/mol
• Exact Mass: 579.04
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H19BrFN3O6/c1-2-3-18-12-17(14-23(28)24(18)38-15-16-4-8-21(9-5-16)32(36)37)13-22-25(33)30-27(35)31(26(22)34)20-10-6-19(29)7-11-20/h2,4-14H,1,3,15H2,(H,30,33,35)/b22-13+
• InChIKey: BVZNEHWLHNPTGL-LPYMAVHISA-N
• XLogP: 5.47
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.37
LogP ≤ 5	5.47
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532651) is (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BVZNEHWLHNPTGL-LPYMAVHISA-N. The full InChI is InChI=1S/C27H19BrFN3O6/c1-2-3-18-12-17(14-23(28)24(18)38-15-16-4-8-21(9-5-16)32(36)37)13-22-25(33)30-27(35)31(26(22)34)20-10-6-19(29)7-11-20/h2,4-14H,1,3,15H2,(H,30,33,35)/b22-13+.

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

(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 580.37 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).