[2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C25H16BrClN2O7 — CID 19664709

About [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

[2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19664709) has the molecular formula C25H16BrClN2O7 and a molecular weight of 571.77 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 19664709
• Molecular Formula: C25H16BrClN2O7
• Molecular Weight: 571.77 g/mol
• Exact Mass: 569.98
• IUPAC Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16BrClN2O7/c1-2-34-21-12-14(10-19(26)22(21)35-24(30)15-6-8-17(27)9-7-15)11-20-25(31)36-23(28-20)16-4-3-5-18(13-16)29(32)33/h3-13H,2H2,1H3/b20-11-
• InChIKey: JEPAIKJBJHNSQG-JAIQZWGSSA-N
• XLogP: 5.97
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 19664709) is [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The InChIKey is JEPAIKJBJHNSQG-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H16BrClN2O7/c1-2-34-21-12-14(10-19(26)22(21)35-24(30)15-6-8-17(27)9-7-15)11-20-25(31)36-23(28-20)16-4-3-5-18(13-16)29(32)33/h3-13H,2H2,1H3/b20-11-.

What are the key properties of [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

[2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 571.77 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19664709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).