(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one

C20H15BrI3NO3 — CID 19671451

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671451) has the molecular formula C20H15BrI3NO3 and a molecular weight of 777.96 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671451
• Molecular Formula: C20H15BrI3NO3
• Molecular Weight: 777.96 g/mol
• Exact Mass: 776.74
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1I
• InChI: InChI=1S/C20H15BrI3NO3/c1-3-10(2)27-18-15(23)6-11(7-16(18)24)8-17-20(26)28-19(25-17)12-4-5-14(22)13(21)9-12/h4-10H,3H2,1-2H3/b17-8-
• InChIKey: ODBAINFTUGYGEW-IUXPMGMMSA-N
• XLogP: 6.78
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one (CID 19671451) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one is CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1I.

What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is ODBAINFTUGYGEW-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15BrI3NO3/c1-3-10(2)27-18-15(23)6-11(7-16(18)24)8-17-20(26)28-19(25-17)12-4-5-14(22)13(21)9-12/h4-10H,3H2,1-2H3/b17-8-.

What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 777.96 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).