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

C24H14Br3NO4 — CID 19663118

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

[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 19663118) has the molecular formula C24H14Br3NO4 and a molecular weight of 620.09 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 19663118
• Molecular Formula: C24H14Br3NO4
• Molecular Weight: 620.09 g/mol
• Exact Mass: 616.85
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc(Br)cc4)OC3=O)cc2Br)cc1
• InChI: InChI=1S/C24H14Br3NO4/c1-13-2-4-16(5-3-13)23(29)31-21-18(26)10-14(11-19(21)27)12-20-24(30)32-22(28-20)15-6-8-17(25)9-7-15/h2-12H,1H3/b20-12-
• InChIKey: DOFKZCVCDUMFFF-NDENLUEZSA-N
• XLogP: 6.85
• 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	620.09
LogP ≤ 5	6.85
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-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (CID 19663118) is [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc(Br)cc4)OC3=O)cc2Br)cc1.

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

The InChIKey is DOFKZCVCDUMFFF-NDENLUEZSA-N. The full InChI is InChI=1S/C24H14Br3NO4/c1-13-2-4-16(5-3-13)23(29)31-21-18(26)10-14(11-19(21)27)12-20-24(30)32-22(28-20)15-6-8-17(25)9-7-15/h2-12H,1H3/b20-12-.

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

[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 620.09 g/mol, XLogP of 6.85, 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-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19663118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).