[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate

C28H24BrNO6 — CID 126196972

About [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126196972) has the molecular formula C28H24BrNO6 and a molecular weight of 550.41 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 126196972
• Molecular Formula: C28H24BrNO6
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.08
• IUPAC Name: [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: CCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C(=O)O2)cc1OCC
• InChI: InChI=1S/C28H24BrNO6/c1-4-33-24-12-10-19(16-25(24)34-5-2)26-30-22(28(32)36-26)15-20-14-21(29)11-13-23(20)35-27(31)18-8-6-17(3)7-9-18/h6-16H,4-5H2,1-3H3/b22-15-
• InChIKey: QHVLJTKIWWMVFP-JCMHNJIXSA-N
• XLogP: 6.12
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	6.12
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (CID 126196972) is [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is CCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C(=O)O2)cc1OCC.

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

The InChIKey is QHVLJTKIWWMVFP-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H24BrNO6/c1-4-33-24-12-10-19(16-25(24)34-5-2)26-30-22(28(32)36-26)15-20-14-21(29)11-13-23(20)35-27(31)18-8-6-17(3)7-9-18/h6-16H,4-5H2,1-3H3/b22-15-.

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

[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 550.41 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126196972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).