[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate

C22H19BrClNO5 — CID 19662780

About [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate (PubChem CID 19662780) has the molecular formula C22H19BrClNO5 and a molecular weight of 492.75 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
• PubChem CID: 19662780
• Molecular Formula: C22H19BrClNO5
• Molecular Weight: 492.75 g/mol
• Exact Mass: 491.01
• IUPAC Name: [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H19BrClNO5/c1-3-5-19(26)29-20-16(24)10-13(12-18(20)28-4-2)11-17-22(27)30-21(25-17)14-6-8-15(23)9-7-14/h6-12H,3-5H2,1-2H3/b17-11-
• InChIKey: MEDPTEVJGLPSFT-BOPFTXTBSA-N
• XLogP: 5.55
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.75
LogP ≤ 5	5.55
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-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate?

The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate (CID 19662780) is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate.

What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate?

The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCC.

What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate?

The InChIKey is MEDPTEVJGLPSFT-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19BrClNO5/c1-3-5-19(26)29-20-16(24)10-13(12-18(20)28-4-2)11-17-22(27)30-21(25-17)14-6-8-15(23)9-7-14/h6-12H,3-5H2,1-2H3/b17-11-.

What are the key properties of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate?

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate has a molecular weight of 492.75 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate is sourced from PubChem (CID 19662780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).