[3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate

C28H34F4O6 — CID 59767519

About [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate

[3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate (PubChem CID 59767519) has the molecular formula C28H34F4O6 and a molecular weight of 542.57 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate
• PubChem CID: 59767519
• Molecular Formula: C28H34F4O6
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.23
• IUPAC Name: [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate
• SMILES: CCC1(COCCCCCCOc2ccc(CCC(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
• InChI: InChI=1S/C28H34F4O6/c1-2-27(19-35-20-27)18-34-15-5-3-4-6-16-36-22-10-7-21(8-11-22)9-14-26(33)37-23-12-13-25(24(29)17-23)38-28(30,31)32/h7-8,10-13,17H,2-6,9,14-16,18-20H2,1H3
• InChIKey: SHEWBZMEAIVBIN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate?

The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate (CID 59767519) is [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate.

What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate?

The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate is CCC1(COCCCCCCOc2ccc(CCC(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1.

What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate?

The InChIKey is SHEWBZMEAIVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4O6/c1-2-27(19-35-20-27)18-34-15-5-3-4-6-16-36-22-10-7-21(8-11-22)9-14-26(33)37-23-12-13-25(24(29)17-23)38-28(30,31)32/h7-8,10-13,17H,2-6,9,14-16,18-20H2,1H3.

What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate?

[3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate has a molecular weight of 542.57 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate is sourced from PubChem (CID 59767519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).