4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C27H24FNO6 — CID 2934023

About 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2934023) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 2934023
• Molecular Formula: C27H24FNO6
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.16
• IUPAC Name: 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OCCOc1cccc(OC)c1
• InChI: InChI=1S/C27H24FNO6/c1-3-32-25-16-18(15-23-27(30)35-26(29-23)19-8-10-20(28)11-9-19)7-12-24(25)34-14-13-33-22-6-4-5-21(17-22)31-2/h4-12,15-17H,3,13-14H2,1-2H3
• InChIKey: NJBSLILHXSRJAK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2934023) is 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The canonical SMILES for 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OCCOc1cccc(OC)c1.

What is the InChIKey of 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The InChIKey is NJBSLILHXSRJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6/c1-3-32-25-16-18(15-23-27(30)35-26(29-23)19-8-10-20(28)11-9-19)7-12-24(25)34-14-13-33-22-6-4-5-21(17-22)31-2/h4-12,15-17H,3,13-14H2,1-2H3.

What are the key properties of 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 477.49 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2934023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).