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

C24H13Br2Cl2NO4 — CID 126202190

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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126202190) has the molecular formula C24H13Br2Cl2NO4 and a molecular weight of 610.09 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126202190
• Molecular Formula: C24H13Br2Cl2NO4
• Molecular Weight: 610.09 g/mol
• Exact Mass: 606.86
• IUPAC Name: [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: Cc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)c1
• InChI: InChI=1S/C24H13Br2Cl2NO4/c1-12-3-2-4-13(7-12)22-29-20(24(31)33-22)9-14-8-15(25)10-18(26)21(14)32-23(30)17-6-5-16(27)11-19(17)28/h2-11H,1H3/b20-9-
• InChIKey: XLTGYWCNZDWTBW-UKWGHVSLSA-N
• XLogP: 7.39
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	7.39
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 [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126202190) is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc(Cl)cc3Cl)C(=O)O2)c1.

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

The InChIKey is XLTGYWCNZDWTBW-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H13Br2Cl2NO4/c1-12-3-2-4-13(7-12)22-29-20(24(31)33-22)9-14-8-15(25)10-18(26)21(14)32-23(30)17-6-5-16(27)11-19(17)28/h2-11H,1H3/b20-9-.

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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 610.09 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126202190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).