[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate

C37H42F4O6 — CID 172750253

IUPAC[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCC)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C37H42F4O6/c1-3-5-7-8-9-10-11-12-14-34(42)45-29-21-19-27(20-22-29)26-15-17-28(18-16-26)35(43)46-30-23-24-31(32(38)25-30)36(44)47-33(13-6-4-2)37(39,40)41/h15-25,33H,3-14H2,1-2H3/t33-/m1/s1
InChIKeyKGSVAZWNKVRVLO-MGBGTMOVSA-N
MW658.73 g/mol
LogP10.43
Rot. Bonds18

About [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate

[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate (PubChem CID 172750253) has the molecular formula C37H42F4O6 and a molecular weight of 658.73 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
PubChem CID172750253
Molecular FormulaC37H42F4O6
Molecular Weight658.73 g/mol
Exact Mass658.29
IUPAC Name[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCC)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C37H42F4O6/c1-3-5-7-8-9-10-11-12-14-34(42)45-29-21-19-27(20-22-29)26-15-17-28(18-16-26)35(43)46-30-23-24-31(32(38)25-30)36(44)47-33(13-6-4-2)37(39,40)41/h15-25,33H,3-14H2,1-2H3/t33-/m1/s1
InChIKeyKGSVAZWNKVRVLO-MGBGTMOVSA-N
XLogP10.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 510.43
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

1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
(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
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate (CID 172750253) is [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate is CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCC)C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate?
The InChIKey is KGSVAZWNKVRVLO-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H42F4O6/c1-3-5-7-8-9-10-11-12-14-34(42)45-29-21-19-27(20-22-29)26-15-17-28(18-16-26)35(43)46-30-23-24-31(32(38)25-30)36(44)47-33(13-6-4-2)37(39,40)41/h15-25,33H,3-14H2,1-2H3/t33-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate?
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate has a molecular weight of 658.73 g/mol, XLogP of 10.43, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 172750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).