6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid

C22H15F8NO4 — CID 19692266

IUPAC6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C22H15F8NO4/c23-19(24)21(27,28)22(29,30)20(25,26)11-35-14-6-7-15-13(8-14)9-16(17(31-15)18(32)33)34-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,32,33)
InChIKeyFRGGQUVDTHUMMK-UHFFFAOYSA-N
MW509.35 g/mol
LogP6.06
Rot. Bonds10

About 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid

6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid (PubChem CID 19692266) has the molecular formula C22H15F8NO4 and a molecular weight of 509.35 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid
PubChem CID19692266
Molecular FormulaC22H15F8NO4
Molecular Weight509.35 g/mol
Exact Mass509.09
IUPAC Name6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C22H15F8NO4/c23-19(24)21(27,28)22(29,30)20(25,26)11-35-14-6-7-15-13(8-14)9-16(17(31-15)18(32)33)34-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,32,33)
InChIKeyFRGGQUVDTHUMMK-UHFFFAOYSA-N
XLogP6.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 56.06
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 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid?
The IUPAC name of 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid (CID 19692266) is 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid is O=C(O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid?
The InChIKey is FRGGQUVDTHUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8NO4/c23-19(24)21(27,28)22(29,30)20(25,26)11-35-14-6-7-15-13(8-14)9-16(17(31-15)18(32)33)34-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,32,33).
What are the key properties of 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid?
6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid has a molecular weight of 509.35 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 19692266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).