ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate

C22H19Br2NO6 — CID 19669537

About ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 19669537) has the molecular formula C22H19Br2NO6 and a molecular weight of 553.20 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 19669537
• Molecular Formula: C22H19Br2NO6
• Molecular Weight: 553.20 g/mol
• Exact Mass: 550.96
• IUPAC Name: ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OCC
• InChI: InChI=1S/C22H19Br2NO6/c1-3-28-18-11-13(9-16(24)20(18)30-12-19(26)29-4-2)10-17-22(27)31-21(25-17)14-7-5-6-8-15(14)23/h5-11H,3-4,12H2,1-2H3/b17-10-
• InChIKey: NLJDWVAAILNCBM-YVLHZVERSA-N
• XLogP: 4.90
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.20
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate (CID 19669537) is ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The InChIKey is NLJDWVAAILNCBM-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19Br2NO6/c1-3-28-18-11-13(9-16(24)20(18)30-12-19(26)29-4-2)10-17-22(27)31-21(25-17)14-7-5-6-8-15(14)23/h5-11H,3-4,12H2,1-2H3/b17-10-.

What are the key properties of ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate?

ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 553.20 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 19669537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).