(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

C25H20BrNO4 — CID 126015286

About (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 126015286) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• PubChem CID: 126015286
• Molecular Formula: C25H20BrNO4
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.06
• IUPAC Name: (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1
• InChI: InChI=1S/C25H20BrNO4/c1-2-29-21-13-7-19(8-14-21)24-27-23(25(28)31-24)15-17-5-11-22(12-6-17)30-16-18-3-9-20(26)10-4-18/h3-15H,2,16H2,1H3/b23-15-
• InChIKey: ACOLSOIGYLBBIC-HAHDFKILSA-N
• XLogP: 5.77
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	5.77
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-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 126015286) is (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)cc1.

What is the InChIKey of (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The InChIKey is ACOLSOIGYLBBIC-HAHDFKILSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-2-29-21-13-7-19(8-14-21)24-27-23(25(28)31-24)15-17-5-11-22(12-6-17)30-16-18-3-9-20(26)10-4-18/h3-15H,2,16H2,1H3/b23-15-.

What are the key properties of (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 478.34 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 126015286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).