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

C26H19Br2NO7 — CID 126200825

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

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 126200825) has the molecular formula C26H19Br2NO7 and a molecular weight of 617.25 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 126200825
• Molecular Formula: C26H19Br2NO7
• Molecular Weight: 617.25 g/mol
• Exact Mass: 614.95
• IUPAC Name: [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccccc3)C(=O)O2)cc(OC)c1OC
• InChI: InChI=1S/C26H19Br2NO7/c1-32-20-11-16(12-21(33-2)23(20)34-3)24-29-19(26(31)36-24)10-15-9-17(27)13-18(28)22(15)35-25(30)14-7-5-4-6-8-14/h4-13H,1-3H3/b19-10-
• InChIKey: PNTKTIDSKSFWJD-GRSHGNNSSA-N
• XLogP: 5.80
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.25
LogP ≤ 5	5.80
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 126200825) is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccccc3)C(=O)O2)cc(OC)c1OC.

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

The InChIKey is PNTKTIDSKSFWJD-GRSHGNNSSA-N. The full InChI is InChI=1S/C26H19Br2NO7/c1-32-20-11-16(12-21(33-2)23(20)34-3)24-29-19(26(31)36-24)10-15-9-17(27)13-18(28)22(15)35-25(30)14-7-5-4-6-8-14/h4-13H,1-3H3/b19-10-.

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

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 617.25 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126200825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).