[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C23H12Br2FNO4 — CID 19669024

About [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19669024) has the molecular formula C23H12Br2FNO4 and a molecular weight of 545.16 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 19669024
• Molecular Formula: C23H12Br2FNO4
• Molecular Weight: 545.16 g/mol
• Exact Mass: 542.91
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: O=C1OC(c2ccccc2F)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1
• InChI: InChI=1S/C23H12Br2FNO4/c24-16-10-13(11-17(25)20(16)30-22(28)14-6-2-1-3-7-14)12-19-23(29)31-21(27-19)15-8-4-5-9-18(15)26/h1-12H/b19-12-
• InChIKey: FIFNFEIIQMYXOS-UNOMPAQXSA-N
• XLogP: 5.91
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.16
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19669024) is [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is O=C1OC(c2ccccc2F)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1.

What is the InChIKey of [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The InChIKey is FIFNFEIIQMYXOS-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H12Br2FNO4/c24-16-10-13(11-17(25)20(16)30-22(28)14-6-2-1-3-7-14)12-19-23(29)31-21(27-19)15-8-4-5-9-18(15)26/h1-12H/b19-12-.

What are the key properties of [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 545.16 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19669024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).