[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate

C27H32F4O6 — CID 59767552

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C27H32F4O6/c1-26(18-34-19-26)17-33-14-6-4-2-3-5-7-15-35-21-10-8-20(9-11-21)25(32)36-22-12-13-24(23(28)16-22)37-27(29,30)31/h8-13,16H,2-7,14-15,17-19H2,1H3
InChIKeyWPVNNVFOHYPOFL-UHFFFAOYSA-N
MW528.54 g/mol
LogP6.72
Rot. Bonds15

About [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate (PubChem CID 59767552) has the molecular formula C27H32F4O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
PubChem CID59767552
Molecular FormulaC27H32F4O6
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C27H32F4O6/c1-26(18-34-19-26)17-33-14-6-4-2-3-5-7-15-35-21-10-8-20(9-11-21)25(32)36-22-12-13-24(23(28)16-22)37-27(29,30)31/h8-13,16H,2-7,14-15,17-19H2,1H3
InChIKeyWPVNNVFOHYPOFL-UHFFFAOYSA-N
XLogP6.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.72
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'}

Analyze [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate with MolForge

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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-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[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-[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-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate
CID 59767519
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 161117950

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate (CID 59767552) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate is CC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The InChIKey is WPVNNVFOHYPOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O6/c1-26(18-34-19-26)17-33-14-6-4-2-3-5-7-15-35-21-10-8-20(9-11-21)25(32)36-22-12-13-24(23(28)16-22)37-27(29,30)31/h8-13,16H,2-7,14-15,17-19H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate has a molecular weight of 528.54 g/mol, XLogP of 6.72, 15 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-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate is sourced from PubChem (CID 59767552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).