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

C23H15BrFNO3 — CID 6013554

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

(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 6013554) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 6013554
• Molecular Formula: C23H15BrFNO3
• Molecular Weight: 452.28 g/mol
• Exact Mass: 451.02
• IUPAC Name: (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2F)=N/C1=C\c1cccc(OCc2ccc(Br)cc2)c1
• InChI: InChI=1S/C23H15BrFNO3/c24-17-10-8-15(9-11-17)14-28-18-5-3-4-16(12-18)13-21-23(27)29-22(26-21)19-6-1-2-7-20(19)25/h1-13H,14H2/b21-13-
• InChIKey: ZLBLIRWNOCHRHC-BKUYFWCQSA-N
• XLogP: 5.51
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.28
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 6013554) is (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C\c1cccc(OCc2ccc(Br)cc2)c1.

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

The InChIKey is ZLBLIRWNOCHRHC-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-17-10-8-15(9-11-17)14-28-18-5-3-4-16(12-18)13-21-23(27)29-22(26-21)19-6-1-2-7-20(19)25/h1-13H,14H2/b21-13-.

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

(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 452.28 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6013554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).