[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C24H13BrClNO6 — CID 5217522

About [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 5217522) has the molecular formula C24H13BrClNO6 and a molecular weight of 526.73 g/mol. Its IUPAC name is [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 5217522
• Molecular Formula: C24H13BrClNO6
• Molecular Weight: 526.73 g/mol
• Exact Mass: 524.96
• IUPAC Name: [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C1OC(c2ccccc2Cl)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H13BrClNO6/c25-15-6-8-19(32-23(28)13-5-7-20-21(11-13)31-12-30-20)14(9-15)10-18-24(29)33-22(27-18)16-3-1-2-4-17(16)26/h1-11H,12H2
• InChIKey: IOROTVNEFUKAPS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 5217522) is [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C1OC(c2ccccc2Cl)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is IOROTVNEFUKAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClNO6/c25-15-6-8-19(32-23(28)13-5-7-20-21(11-13)31-12-30-20)14(9-15)10-18-24(29)33-22(27-18)16-3-1-2-4-17(16)26/h1-11H,12H2.

What are the key properties of [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 526.73 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 5217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).