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

C24H15Br2NO5 — CID 126196076

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

[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 126196076) has the molecular formula C24H15Br2NO5 and a molecular weight of 557.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 126196076
• Molecular Formula: C24H15Br2NO5
• Molecular Weight: 557.19 g/mol
• Exact Mass: 554.93
• IUPAC Name: [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccccc3)C(=O)O2)cc1
• InChI: InChI=1S/C24H15Br2NO5/c1-30-18-9-7-14(8-10-18)22-27-20(24(29)32-22)12-16-11-17(25)13-19(26)21(16)31-23(28)15-5-3-2-4-6-15/h2-13H,1H3/b20-12-
• InChIKey: JDYYAXDCVPFTME-NDENLUEZSA-N
• XLogP: 5.78
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.19
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 126196076) is [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is COc1ccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccccc3)C(=O)O2)cc1.

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

The InChIKey is JDYYAXDCVPFTME-NDENLUEZSA-N. The full InChI is InChI=1S/C24H15Br2NO5/c1-30-18-9-7-14(8-10-18)22-27-20(24(29)32-22)12-16-11-17(25)13-19(26)21(16)31-23(28)15-5-3-2-4-6-15/h2-13H,1H3/b20-12-.

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

[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 557.19 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126196076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).