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

C28H22BrFN2O5 — CID 124533520

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

(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124533520) has the molecular formula C28H22BrFN2O5 and a molecular weight of 565.40 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533520
• Molecular Formula: C28H22BrFN2O5
• Molecular Weight: 565.40 g/mol
• Exact Mass: 564.07
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H22BrFN2O5/c1-3-4-19-13-18(15-24(36-2)25(19)37-16-17-5-9-21(30)10-6-17)14-23-26(33)31-28(35)32(27(23)34)22-11-7-20(29)8-12-22/h3,5-15H,1,4,16H2,2H3,(H,31,33,35)/b23-14+
• InChIKey: SAJDVGKLQOLOIO-OEAKJJBVSA-N
• XLogP: 5.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.40
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124533520) is (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

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

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

The InChIKey is SAJDVGKLQOLOIO-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H22BrFN2O5/c1-3-4-19-13-18(15-24(36-2)25(19)37-16-17-5-9-21(30)10-6-17)14-23-26(33)31-28(35)32(27(23)34)22-11-7-20(29)8-12-22/h3,5-15H,1,4,16H2,2H3,(H,31,33,35)/b23-14+.

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

(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 565.40 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).