(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H11BrI3NO3 — CID 19671087

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671087) has the molecular formula C19H11BrI3NO3 and a molecular weight of 761.92 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671087
• Molecular Formula: C19H11BrI3NO3
• Molecular Weight: 761.92 g/mol
• Exact Mass: 760.71
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1I
• InChI: InChI=1S/C19H11BrI3NO3/c1-2-5-26-17-14(22)6-10(7-15(17)23)8-16-19(25)27-18(24-16)11-3-4-13(21)12(20)9-11/h2-4,6-9H,1,5H2/b16-8-
• InChIKey: LRLRKBJVWDHCQU-PXNMLYILSA-N
• XLogP: 6.17
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671087) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1c(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-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is LRLRKBJVWDHCQU-PXNMLYILSA-N. The full InChI is InChI=1S/C19H11BrI3NO3/c1-2-5-26-17-14(22)6-10(7-15(17)23)8-16-19(25)27-18(24-16)11-3-4-13(21)12(20)9-11/h2-4,6-9H,1,5H2/b16-8-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 761.92 g/mol, XLogP of 6.17, 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-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).