(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C25H17Br2NO3 — CID 19665336

About (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665336) has the molecular formula C25H17Br2NO3 and a molecular weight of 539.22 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665336
• Molecular Formula: C25H17Br2NO3
• Molecular Weight: 539.22 g/mol
• Exact Mass: 536.96
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1Br
• InChI: InChI=1S/C25H17Br2NO3/c1-2-12-30-23-20(26)13-16(14-21(23)27)15-22-25(29)31-24(28-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2-11,13-15H,1,12H2/b22-15-
• InChIKey: KQKCJTVRNVVCAG-JCMHNJIXSA-N
• XLogP: 6.79
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.22
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665336) is (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1Br.

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

The InChIKey is KQKCJTVRNVVCAG-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H17Br2NO3/c1-2-12-30-23-20(26)13-16(14-21(23)27)15-22-25(29)31-24(28-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2-11,13-15H,1,12H2/b22-15-.

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

(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 539.22 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).