[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate

C27H22FNO6 — CID 126015752

About [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate

[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 126015752) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
• PubChem CID: 126015752
• Molecular Formula: C27H22FNO6
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.14
• IUPAC Name: [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
• SMILES: CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)c(OCC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C27H22FNO6/c1-3-32-19-12-10-18(11-13-19)25-29-22(27(31)35-25)15-17-9-14-23(24(16-17)33-4-2)34-26(30)20-7-5-6-8-21(20)28/h5-16H,3-4H2,1-2H3/b22-15-
• InChIKey: XYQAMOKOWSZLCN-JCMHNJIXSA-N
• XLogP: 5.19
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	5.19
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 [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (CID 126015752) is [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.

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

The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)c(OCC)c3)C(=O)O2)cc1.

What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?

The InChIKey is XYQAMOKOWSZLCN-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-3-32-19-12-10-18(11-13-19)25-29-22(27(31)35-25)15-17-9-14-23(24(16-17)33-4-2)34-26(30)20-7-5-6-8-21(20)28/h5-16H,3-4H2,1-2H3/b22-15-.

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

[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 475.47 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 126015752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).