1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone

C15H9ClF7NO3 — CID 19692185

IUPAC1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O
InChIInChI=1S/C15H9ClF7NO3/c1-6(25)12-10(26)2-7-3-11(8(16)4-9(7)24-12)27-5-13(17,18)14(19,20)15(21,22)23/h2-4,26H,5H2,1H3
InChIKeyPBBZBCJJWDJPDV-UHFFFAOYSA-N
MW419.68 g/mol
LogP5.01
Rot. Bonds5

About 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone

1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone (PubChem CID 19692185) has the molecular formula C15H9ClF7NO3 and a molecular weight of 419.68 g/mol. Its IUPAC name is 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone
PubChem CID19692185
Molecular FormulaC15H9ClF7NO3
Molecular Weight419.68 g/mol
Exact Mass419.02
IUPAC Name1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O
InChIInChI=1S/C15H9ClF7NO3/c1-6(25)12-10(26)2-7-3-11(8(16)4-9(7)24-12)27-5-13(17,18)14(19,20)15(21,22)23/h2-4,26H,5H2,1H3
InChIKeyPBBZBCJJWDJPDV-UHFFFAOYSA-N
XLogP5.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 55.01
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-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone (CID 19692185) is 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone is CC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O.
What is the InChIKey of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone?
The InChIKey is PBBZBCJJWDJPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF7NO3/c1-6(25)12-10(26)2-7-3-11(8(16)4-9(7)24-12)27-5-13(17,18)14(19,20)15(21,22)23/h2-4,26H,5H2,1H3.
What are the key properties of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone?
1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone has a molecular weight of 419.68 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone is sourced from PubChem (CID 19692185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).