[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C24H15BrClNO5 — CID 126195710

About [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 126195710) has the molecular formula C24H15BrClNO5 and a molecular weight of 512.74 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 126195710
• Molecular Formula: C24H15BrClNO5
• Molecular Weight: 512.74 g/mol
• Exact Mass: 510.98
• IUPAC Name: [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(Cl)cc1C1=N/C(=C\c2cc(Br)ccc2OC(=O)c2ccccc2)C(=O)O1
• InChI: InChI=1S/C24H15BrClNO5/c1-30-21-10-8-17(26)13-18(21)22-27-19(24(29)32-22)12-15-11-16(25)7-9-20(15)31-23(28)14-5-3-2-4-6-14/h2-13H,1H3/b19-12-
• InChIKey: GXVHOTLYQZKHHF-UNOMPAQXSA-N
• XLogP: 5.67
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 126195710) is [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is COc1ccc(Cl)cc1C1=N/C(=C\c2cc(Br)ccc2OC(=O)c2ccccc2)C(=O)O1.

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

The InChIKey is GXVHOTLYQZKHHF-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H15BrClNO5/c1-30-21-10-8-17(26)13-18(21)22-27-19(24(29)32-22)12-15-11-16(25)7-9-20(15)31-23(28)14-5-3-2-4-6-14/h2-13H,1H3/b19-12-.

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

[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 512.74 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126195710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).