[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate

C25H17ClFNO6 — CID 126011364

About [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 126011364) has the molecular formula C25H17ClFNO6 and a molecular weight of 481.86 g/mol. Its IUPAC name is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
• PubChem CID: 126011364
• Molecular Formula: C25H17ClFNO6
• Molecular Weight: 481.86 g/mol
• Exact Mass: 481.07
• IUPAC Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
• SMILES: COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1F
• InChI: InChI=1S/C25H17ClFNO6/c1-31-20-10-8-15(26)13-17(20)23-28-19(25(30)34-23)11-14-7-9-21(22(12-14)32-2)33-24(29)16-5-3-4-6-18(16)27/h3-13H,1-2H3/b19-11-
• InChIKey: QSKPUBDJDHVLQS-ODLFYWEKSA-N
• XLogP: 5.06
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.86
LogP ≤ 5	5.06
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-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate?

The IUPAC name of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate (CID 126011364) is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1F.

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

The InChIKey is QSKPUBDJDHVLQS-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H17ClFNO6/c1-31-20-10-8-15(26)13-17(20)23-28-19(25(30)34-23)11-14-7-9-21(22(12-14)32-2)33-24(29)16-5-3-4-6-18(16)27/h3-13H,1-2H3/b19-11-.

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

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 481.86 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 126011364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).