6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid

C18H13F5O4 — CID 14938949

IUPAC6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid
SMILESO=C(O)CCC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C18H13F5O4/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(26)8-10(6-7-11(24)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,24,25)
InChIKeyUSQAFXFCPJEDRO-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.33
Rot. Bonds7

About 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid

6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid (PubChem CID 14938949) has the molecular formula C18H13F5O4 and a molecular weight of 388.29 g/mol. Its IUPAC name is 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid
PubChem CID14938949
Molecular FormulaC18H13F5O4
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid
SMILESO=C(O)CCC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C18H13F5O4/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(26)8-10(6-7-11(24)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,24,25)
InChIKeyUSQAFXFCPJEDRO-UHFFFAOYSA-N
XLogP4.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
CID 14938942
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
4-phenyldodecanoic acid
CID 67722235
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
5-phenylnonanedioic acid
CID 54103206
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
methyl 3-phenylundecanoate
CID 608715
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid?
The IUPAC name of 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid (CID 14938949) is 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid.
What is the SMILES notation for 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid?
The canonical SMILES for 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid is O=C(O)CCC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid?
The InChIKey is USQAFXFCPJEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O4/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(26)8-10(6-7-11(24)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,24,25).
What are the key properties of 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid?
6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid has a molecular weight of 388.29 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)-4-phenylhexanoic acid is sourced from PubChem (CID 14938949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).