[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

C22H22F4O6 — CID 59767531

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
SMILESCC1(COCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C22H22F4O6/c1-21(13-29-14-21)12-28-9-2-10-30-16-5-3-15(4-6-16)20(27)31-17-7-8-19(18(23)11-17)32-22(24,25)26/h3-8,11H,2,9-10,12-14H2,1H3
InChIKeyYCKAGRNQIATZKI-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.77
Rot. Bonds10

About [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (PubChem CID 59767531) has the molecular formula C22H22F4O6 and a molecular weight of 458.40 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
PubChem CID59767531
Molecular FormulaC22H22F4O6
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
SMILESCC1(COCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C22H22F4O6/c1-21(13-29-14-21)12-28-9-2-10-30-16-5-3-15(4-6-16)20(27)31-17-7-8-19(18(23)11-17)32-22(24,25)26/h3-8,11H,2,9-10,12-14H2,1H3
InChIKeyYCKAGRNQIATZKI-UHFFFAOYSA-N
XLogP4.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881
[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036090
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (CID 59767531) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is CC1(COCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The InChIKey is YCKAGRNQIATZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O6/c1-21(13-29-14-21)12-28-9-2-10-30-16-5-3-15(4-6-16)20(27)31-17-7-8-19(18(23)11-17)32-22(24,25)26/h3-8,11H,2,9-10,12-14H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate has a molecular weight of 458.40 g/mol, XLogP of 4.77, 10 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] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is sourced from PubChem (CID 59767531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).