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

C27H33F3O6 — CID 59767499

IUPAC[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C27H33F3O6/c1-26(19-33-20-26)18-32-16-6-4-2-3-5-7-17-34-22-10-8-21(9-11-22)25(31)35-23-12-14-24(15-13-23)36-27(28,29)30/h8-15H,2-7,16-20H2,1H3
InChIKeyYUWLXVSGYJXOGB-UHFFFAOYSA-N
MW510.55 g/mol
LogP6.58
Rot. Bonds15

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

[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate (PubChem CID 59767499) has the molecular formula C27H33F3O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
PubChem CID59767499
Molecular FormulaC27H33F3O6
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C27H33F3O6/c1-26(19-33-20-26)18-32-16-6-4-2-3-5-7-17-34-22-10-8-21(9-11-22)25(31)35-23-12-14-24(15-13-23)36-27(28,29)30/h8-15H,2-7,16-20H2,1H3
InChIKeyYUWLXVSGYJXOGB-UHFFFAOYSA-N
XLogP6.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 56.58
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

[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-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[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-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[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-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate (CID 59767499) is [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate is CC1(COCCCCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
The InChIKey is YUWLXVSGYJXOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O6/c1-26(19-33-20-26)18-32-16-6-4-2-3-5-7-17-34-22-10-8-21(9-11-22)25(31)35-23-12-14-24(15-13-23)36-27(28,29)30/h8-15H,2-7,16-20H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate has a molecular weight of 510.55 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate is sourced from PubChem (CID 59767499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).