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

C28H20BrFN2O6 — CID 124532065

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532065) has the molecular formula C28H20BrFN2O6 and a molecular weight of 579.38 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532065
• Molecular Formula: C28H20BrFN2O6
• Molecular Weight: 579.38 g/mol
• Exact Mass: 578.05
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H20BrFN2O6/c1-2-3-18-10-17(12-22(29)25(18)36-14-16-4-6-19(30)7-5-16)11-21-26(33)31-28(35)32(27(21)34)20-8-9-23-24(13-20)38-15-37-23/h2,4-13H,1,3,14-15H2,(H,31,33,35)/b21-11+
• InChIKey: ZBJSFTNOOLUOKO-SRZZPIQSSA-N
• XLogP: 5.29
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.38
LogP ≤ 5	5.29
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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532065) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is ZBJSFTNOOLUOKO-SRZZPIQSSA-N. The full InChI is InChI=1S/C28H20BrFN2O6/c1-2-3-18-10-17(12-22(29)25(18)36-14-16-4-6-19(30)7-5-16)11-21-26(33)31-28(35)32(27(21)34)20-8-9-23-24(13-20)38-15-37-23/h2,4-13H,1,3,14-15H2,(H,31,33,35)/b21-11+.

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 579.38 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).