[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate

C27H22F4O7 — CID 150102775

IUPAC[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCC[C@@H](OC(=O)c1ccc(OC(=O)c2ccccc2OC(=O)c2ccc(O)cc2)cc1F)C(F)(F)F
InChIInChI=1S/C27H22F4O7/c1-2-3-8-23(27(29,30)31)38-25(34)19-14-13-18(15-21(19)28)36-26(35)20-6-4-5-7-22(20)37-24(33)16-9-11-17(32)12-10-16/h4-7,9-15,23,32H,2-3,8H2,1H3/t23-/m1/s1
InChIKeyDVPIBKJKSQHUJY-HSZRJFAPSA-N
MW534.46 g/mol
LogP6.25
Rot. Bonds9

About [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate

[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 150102775) has the molecular formula C27H22F4O7 and a molecular weight of 534.46 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate
PubChem CID150102775
Molecular FormulaC27H22F4O7
Molecular Weight534.46 g/mol
Exact Mass534.13
IUPAC Name[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCC[C@@H](OC(=O)c1ccc(OC(=O)c2ccccc2OC(=O)c2ccc(O)cc2)cc1F)C(F)(F)F
InChIInChI=1S/C27H22F4O7/c1-2-3-8-23(27(29,30)31)38-25(34)19-14-13-18(15-21(19)28)36-26(35)20-6-4-5-7-22(20)37-24(33)16-9-11-17(32)12-10-16/h4-7,9-15,23,32H,2-3,8H2,1H3/t23-/m1/s1
InChIKeyDVPIBKJKSQHUJY-HSZRJFAPSA-N
XLogP6.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
(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
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 59036588
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate (CID 150102775) is [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate is CCCC[C@@H](OC(=O)c1ccc(OC(=O)c2ccccc2OC(=O)c2ccc(O)cc2)cc1F)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is DVPIBKJKSQHUJY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22F4O7/c1-2-3-8-23(27(29,30)31)38-25(34)19-14-13-18(15-21(19)28)36-26(35)20-6-4-5-7-22(20)37-24(33)16-9-11-17(32)12-10-16/h4-7,9-15,23,32H,2-3,8H2,1H3/t23-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate?
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 534.46 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 150102775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).