(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C22H19I2NO4 — CID 19671644

About (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671644) has the molecular formula C22H19I2NO4 and a molecular weight of 615.21 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671644
• Molecular Formula: C22H19I2NO4
• Molecular Weight: 615.21 g/mol
• Exact Mass: 614.94
• IUPAC Name: (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H19I2NO4/c1-4-8-28-20-17(24)10-14(12-19(20)27-5-2)11-18-22(26)29-21(25-18)15-6-7-16(23)13(3)9-15/h4,6-7,9-12H,1,5,8H2,2-3H3/b18-11-
• InChIKey: CXZHODPXJHHIOG-WQRHYEAKSA-N
• XLogP: 5.51
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.21
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671644) is (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1OCC.

What is the InChIKey of (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is CXZHODPXJHHIOG-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19I2NO4/c1-4-8-28-20-17(24)10-14(12-19(20)27-5-2)11-18-22(26)29-21(25-18)15-6-7-16(23)13(3)9-15/h4,6-7,9-12H,1,5,8H2,2-3H3/b18-11-.

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

(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 615.21 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).