(5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C20H13BrFIN2O4 — CID 124532489

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

(5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532489) has the molecular formula C20H13BrFIN2O4 and a molecular weight of 571.14 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532489
• Molecular Formula: C20H13BrFIN2O4
• Molecular Weight: 571.14 g/mol
• Exact Mass: 569.91
• IUPAC Name: (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I
• InChI: InChI=1S/C20H13BrFIN2O4/c1-2-7-29-17-15(21)9-11(10-16(17)23)8-14-18(26)24-20(28)25(19(14)27)13-5-3-12(22)4-6-13/h2-6,8-10H,1,7H2,(H,24,26,28)/b14-8+
• InChIKey: KUBQMUHUUFBXEZ-RIYZIHGNSA-N
• XLogP: 4.42
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	4.42
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': 'iodine', '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)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532489) is (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I.

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

The InChIKey is KUBQMUHUUFBXEZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H13BrFIN2O4/c1-2-7-29-17-15(21)9-11(10-16(17)23)8-14-18(26)24-20(28)25(19(14)27)13-5-3-12(22)4-6-13/h2-6,8-10H,1,7H2,(H,24,26,28)/b14-8+.

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

(5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 571.14 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).