[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate

C27H24F4O6 — CID 59767565

IUPAC[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
SMILESCC1(COCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)COC1
InChIInChI=1S/C27H24F4O6/c1-26(16-34-17-26)15-33-12-13-35-21-7-4-19(5-8-21)25(32)36-22-9-2-18(3-10-22)20-6-11-24(23(28)14-20)37-27(29,30)31/h2-11,14H,12-13,15-17H2,1H3
InChIKeyBZNASLLBIULMER-UHFFFAOYSA-N
MW520.48 g/mol
LogP6.04
Rot. Bonds10

About [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate

[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate (PubChem CID 59767565) has the molecular formula C27H24F4O6 and a molecular weight of 520.48 g/mol. Its IUPAC name is [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
PubChem CID59767565
Molecular FormulaC27H24F4O6
Molecular Weight520.48 g/mol
Exact Mass520.15
IUPAC Name[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
SMILESCC1(COCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)COC1
InChIInChI=1S/C27H24F4O6/c1-26(16-34-17-26)15-33-12-13-35-21-7-4-19(5-8-21)25(32)36-22-9-2-18(3-10-22)20-6-11-24(23(28)14-20)37-27(29,30)31/h2-11,14H,12-13,15-17H2,1H3
InChIKeyBZNASLLBIULMER-UHFFFAOYSA-N
XLogP6.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 56.04
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-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[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-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[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-[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
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[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
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate?
The IUPAC name of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate (CID 59767565) is [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate.
What is the SMILES notation for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate?
The canonical SMILES for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate is CC1(COCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)COC1.
What is the InChIKey of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate?
The InChIKey is BZNASLLBIULMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O6/c1-26(16-34-17-26)15-33-12-13-35-21-7-4-19(5-8-21)25(32)36-22-9-2-18(3-10-22)20-6-11-24(23(28)14-20)37-27(29,30)31/h2-11,14H,12-13,15-17H2,1H3.
What are the key properties of [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate?
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate has a molecular weight of 520.48 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate is sourced from PubChem (CID 59767565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).