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

C26H19BrINO5 — CID 19671927

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

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19671927) has the molecular formula C26H19BrINO5 and a molecular weight of 632.25 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 19671927
• Molecular Formula: C26H19BrINO5
• Molecular Weight: 632.25 g/mol
• Exact Mass: 630.95
• IUPAC Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C26H19BrINO5/c1-3-32-22-14-16(12-19(27)23(22)33-25(30)17-7-5-4-6-8-17)13-21-26(31)34-24(29-21)18-9-10-20(28)15(2)11-18/h4-14H,3H2,1-2H3/b21-13-
• InChIKey: GRKLYCLGXWWRBM-BKUYFWCQSA-N
• XLogP: 6.32
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.25
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19671927) is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1.

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

The InChIKey is GRKLYCLGXWWRBM-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H19BrINO5/c1-3-32-22-14-16(12-19(27)23(22)33-25(30)17-7-5-4-6-8-17)13-21-26(31)34-24(29-21)18-9-10-20(28)15(2)11-18/h4-14H,3H2,1-2H3/b21-13-.

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

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 632.25 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19671927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).