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

C24H14Br2N2O6 — CID 126196099

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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126196099) has the molecular formula C24H14Br2N2O6 and a molecular weight of 586.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126196099
• Molecular Formula: C24H14Br2N2O6
• Molecular Weight: 586.19 g/mol
• Exact Mass: 583.92
• IUPAC Name: [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: Cc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1
• InChI: InChI=1S/C24H14Br2N2O6/c1-13-3-2-4-15(9-13)22-27-20(24(30)34-22)11-16-10-17(25)12-19(26)21(16)33-23(29)14-5-7-18(8-6-14)28(31)32/h2-12H,1H3/b20-11-
• InChIKey: UKFSRQPNKBIVPY-JAIQZWGSSA-N
• XLogP: 5.99
• TPSA: 108.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.19
LogP ≤ 5	5.99
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 4-nitrobenzoate?

The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate (CID 126196099) is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)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] 4-nitrobenzoate?

The InChIKey is UKFSRQPNKBIVPY-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H14Br2N2O6/c1-13-3-2-4-15(9-13)22-27-20(24(30)34-22)11-16-10-17(25)12-19(26)21(16)33-23(29)14-5-7-18(8-6-14)28(31)32/h2-12H,1H3/b20-11-.

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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 586.19 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 4-nitrobenzoate is sourced from PubChem (CID 126196099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).