[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate

C34H37F3O6 — CID 22913544

IUPAC[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H37F3O6/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31(38)42-29-21-19-28(20-22-29)32(39)43-30(34(35,36)37)33(40)41-23-4-2/h11-22,30H,3-10,23H2,1-2H3
InChIKeyYIQLMXLELASNKQ-UHFFFAOYSA-N
MW598.66 g/mol
LogP8.52
Rot. Bonds15

About [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate

[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate (PubChem CID 22913544) has the molecular formula C34H37F3O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
PubChem CID22913544
Molecular FormulaC34H37F3O6
Molecular Weight598.66 g/mol
Exact Mass598.25
IUPAC Name[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H37F3O6/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31(38)42-29-21-19-28(20-22-29)32(39)43-30(34(35,36)37)33(40)41-23-4-2/h11-22,30H,3-10,23H2,1-2H3
InChIKeyYIQLMXLELASNKQ-UHFFFAOYSA-N
XLogP8.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 58.52
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-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
CID 22913203
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
CID 22913559
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[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
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate (CID 22913544) is [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The InChIKey is YIQLMXLELASNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3O6/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31(38)42-29-21-19-28(20-22-29)32(39)43-30(34(35,36)37)33(40)41-23-4-2/h11-22,30H,3-10,23H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate has a molecular weight of 598.66 g/mol, XLogP of 8.52, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 22913544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).