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

C22H20BrNO4 — CID 19664445

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

(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19664445) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19664445
• Molecular Formula: C22H20BrNO4
• Molecular Weight: 442.31 g/mol
• Exact Mass: 441.06
• IUPAC Name: (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• SMILES: C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H20BrNO4/c1-4-10-27-20-17(23)11-15(13-19(20)26-5-2)12-18-22(25)28-21(24-18)16-8-6-14(3)7-9-16/h4,6-9,11-13H,1,5,10H2,2-3H3/b18-12-
• InChIKey: WTQZFDMXAKNPES-PDGQHHTCSA-N
• XLogP: 5.07
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19664445) is (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OCC.

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

The InChIKey is WTQZFDMXAKNPES-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-4-10-27-20-17(23)11-15(13-19(20)26-5-2)12-18-22(25)28-21(24-18)16-8-6-14(3)7-9-16/h4,6-9,11-13H,1,5,10H2,2-3H3/b18-12-.

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

(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 442.31 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).