5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

C23H13F6O4- — CID 164747299

IUPAC5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C23H14F6O4/c24-21(25,19(30)31)23(28,29)22(26,27)20(32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13H,(H,30,31)/p-1
InChIKeyMQUIBZXMAQBZOF-UHFFFAOYSA-M
MW467.34 g/mol
LogP4.58
Rot. Bonds7

About 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (PubChem CID 164747299) has the molecular formula C23H13F6O4- and a molecular weight of 467.34 g/mol. Its IUPAC name is 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

Molecular Properties

Compound Name5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
PubChem CID164747299
Molecular FormulaC23H13F6O4-
Molecular Weight467.34 g/mol
Exact Mass467.07
IUPAC Name5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C23H14F6O4/c24-21(25,19(30)31)23(28,29)22(26,27)20(32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13H,(H,30,31)/p-1
InChIKeyMQUIBZXMAQBZOF-UHFFFAOYSA-M
XLogP4.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The IUPAC name of 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (CID 164747299) is 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.
What is the SMILES notation for 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The canonical SMILES for 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The InChIKey is MQUIBZXMAQBZOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H14F6O4/c24-21(25,19(30)31)23(28,29)22(26,27)20(32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13H,(H,30,31)/p-1.
What are the key properties of 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate has a molecular weight of 467.34 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is sourced from PubChem (CID 164747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).