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

C23H11Br2ClFNO4 — CID 19669940

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

[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19669940) has the molecular formula C23H11Br2ClFNO4 and a molecular weight of 579.60 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 19669940
• Molecular Formula: C23H11Br2ClFNO4
• Molecular Weight: 579.60 g/mol
• Exact Mass: 576.87
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C1OC(c2ccc(F)cc2)=N/C1=C\c1cc(Br)c(OC(=O)c2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C23H11Br2ClFNO4/c24-17-9-12(10-18(25)20(17)31-22(29)14-1-5-15(26)6-2-14)11-19-23(30)32-21(28-19)13-3-7-16(27)8-4-13/h1-11H/b19-11-
• InChIKey: BSVDQHYKIRDELV-ODLFYWEKSA-N
• XLogP: 6.57
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	6.57
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-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 19669940) is [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is O=C1OC(c2ccc(F)cc2)=N/C1=C\c1cc(Br)c(OC(=O)c2ccc(Cl)cc2)c(Br)c1.

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

The InChIKey is BSVDQHYKIRDELV-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H11Br2ClFNO4/c24-17-9-12(10-18(25)20(17)31-22(29)14-1-5-15(26)6-2-14)11-19-23(30)32-21(28-19)13-3-7-16(27)8-4-13/h1-11H/b19-11-.

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

[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 579.60 g/mol, XLogP of 6.57, 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-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19669940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).