(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one

C25H19Br2NO4 — CID 19662736

About (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (PubChem CID 19662736) has the molecular formula C25H19Br2NO4 and a molecular weight of 557.24 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662736
• Molecular Formula: C25H19Br2NO4
• Molecular Weight: 557.24 g/mol
• Exact Mass: 554.97
• IUPAC Name: (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C25H19Br2NO4/c1-2-30-22-14-17(12-20(27)23(22)31-15-16-6-4-3-5-7-16)13-21-25(29)32-24(28-21)18-8-10-19(26)11-9-18/h3-14H,2,15H2,1H3/b21-13-
• InChIKey: RUDGWVMSRPUYIB-BKUYFWCQSA-N
• XLogP: 6.53
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.24
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (CID 19662736) is (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is RUDGWVMSRPUYIB-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H19Br2NO4/c1-2-30-22-14-17(12-20(27)23(22)31-15-16-6-4-3-5-7-16)13-21-25(29)32-24(28-21)18-8-10-19(26)11-9-18/h3-14H,2,15H2,1H3/b21-13-.

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

(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one has a molecular weight of 557.24 g/mol, XLogP of 6.53, 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-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).