[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate

C23H15F5O4 — CID 92836325

IUPAC[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
SMILESO=C(OC[C@H](Cc1c(F)c(F)c(F)c(F)c1F)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H15F5O4/c24-17-16(18(25)20(27)21(28)19(17)26)11-15(32-23(30)14-9-5-2-6-10-14)12-31-22(29)13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1
InChIKeyOYKKKNCEFRMVFL-HNNXBMFYSA-N
MW450.36 g/mol
LogP5.01
Rot. Bonds7

About [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate

[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate (PubChem CID 92836325) has the molecular formula C23H15F5O4 and a molecular weight of 450.36 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
PubChem CID92836325
Molecular FormulaC23H15F5O4
Molecular Weight450.36 g/mol
Exact Mass450.09
IUPAC Name[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
SMILESO=C(OC[C@H](Cc1c(F)c(F)c(F)c(F)c1F)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H15F5O4/c24-17-16(18(25)20(27)21(28)19(17)26)11-15(32-23(30)14-9-5-2-6-10-14)12-31-22(29)13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1
InChIKeyOYKKKNCEFRMVFL-HNNXBMFYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate?
The IUPAC name of [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate (CID 92836325) is [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate.
What is the SMILES notation for [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate?
The canonical SMILES for [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate is O=C(OC[C@H](Cc1c(F)c(F)c(F)c(F)c1F)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate?
The InChIKey is OYKKKNCEFRMVFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H15F5O4/c24-17-16(18(25)20(27)21(28)19(17)26)11-15(32-23(30)14-9-5-2-6-10-14)12-31-22(29)13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1.
What are the key properties of [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate?
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate has a molecular weight of 450.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate is sourced from PubChem (CID 92836325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).