[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate

C44H57F3O7 — CID 54107346

IUPAC[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4OCC4C)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C44H57F3O7/c1-3-4-5-13-16-41(44(45,46)47)54-43(49)37-23-27-39(28-24-37)53-42(48)36-19-17-34(18-20-36)35-21-25-38(26-22-35)51-30-15-12-10-8-6-7-9-11-14-29-50-32-40-33(2)31-52-40/h17-28,33,40-41H,3-16,29-32H2,1-2H3/t33?,40?,41-/m0/s1
InChIKeyNERNJNPXUBJZGL-NPDJSCLUSA-N
MW754.93 g/mol
LogP11.57
Rot. Bonds25

About [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate

[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate (PubChem CID 54107346) has the molecular formula C44H57F3O7 and a molecular weight of 754.93 g/mol. Its IUPAC name is [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate
PubChem CID54107346
Molecular FormulaC44H57F3O7
Molecular Weight754.93 g/mol
Exact Mass754.41
IUPAC Name[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4OCC4C)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C44H57F3O7/c1-3-4-5-13-16-41(44(45,46)47)54-43(49)37-23-27-39(28-24-37)53-42(48)36-19-17-34(18-20-36)35-21-25-38(26-22-35)51-30-15-12-10-8-6-7-9-11-14-29-50-32-40-33(2)31-52-40/h17-28,33,40-41H,3-16,29-32H2,1-2H3/t33?,40?,41-/m0/s1
InChIKeyNERNJNPXUBJZGL-NPDJSCLUSA-N
XLogP11.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923
[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 139614882
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate?
The IUPAC name of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate (CID 54107346) is [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate?
The canonical SMILES for [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate is CCCCCC[C@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4OCC4C)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate?
The InChIKey is NERNJNPXUBJZGL-NPDJSCLUSA-N. The full InChI is InChI=1S/C44H57F3O7/c1-3-4-5-13-16-41(44(45,46)47)54-43(49)37-23-27-39(28-24-37)53-42(48)36-19-17-34(18-20-36)35-21-25-38(26-22-35)51-30-15-12-10-8-6-7-9-11-14-29-50-32-40-33(2)31-52-40/h17-28,33,40-41H,3-16,29-32H2,1-2H3/t33?,40?,41-/m0/s1.
What are the key properties of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate?
[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate has a molecular weight of 754.93 g/mol, XLogP of 11.57, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate is sourced from PubChem (CID 54107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).