1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone

C16H11F8NO3 — CID 19692218

IUPAC1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1O
InChIInChI=1S/C16H11F8NO3/c1-7(26)12-11(27)5-8-4-9(2-3-10(8)25-12)28-6-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13,27H,6H2,1H3
InChIKeyLBJHMKIIQJOGBJ-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.69
Rot. Bonds7

About 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone

1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone (PubChem CID 19692218) has the molecular formula C16H11F8NO3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone
PubChem CID19692218
Molecular FormulaC16H11F8NO3
Molecular Weight417.25 g/mol
Exact Mass417.06
IUPAC Name1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1O
InChIInChI=1S/C16H11F8NO3/c1-7(26)12-11(27)5-8-4-9(2-3-10(8)25-12)28-6-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13,27H,6H2,1H3
InChIKeyLBJHMKIIQJOGBJ-UHFFFAOYSA-N
XLogP4.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone (CID 19692218) is 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone is CC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1O.
What is the InChIKey of 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone?
The InChIKey is LBJHMKIIQJOGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F8NO3/c1-7(26)12-11(27)5-8-4-9(2-3-10(8)25-12)28-6-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13,27H,6H2,1H3.
What are the key properties of 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone?
1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone has a molecular weight of 417.25 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)quinolin-2-yl]ethanone is sourced from PubChem (CID 19692218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).