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

C23H17F8NO3 — CID 19692225

IUPAC1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C23H17F8NO3/c1-13(33)19-18(34-11-14-5-3-2-4-6-14)10-15-9-16(7-8-17(15)32-19)35-12-21(26,27)23(30,31)22(28,29)20(24)25/h2-10,20H,11-12H2,1H3
InChIKeyIAFBERKGDTYIPC-UHFFFAOYSA-N
MW507.38 g/mol
LogP6.57
Rot. Bonds10

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

1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone (PubChem CID 19692225) has the molecular formula C23H17F8NO3 and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
PubChem CID19692225
Molecular FormulaC23H17F8NO3
Molecular Weight507.38 g/mol
Exact Mass507.11
IUPAC Name1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C23H17F8NO3/c1-13(33)19-18(34-11-14-5-3-2-4-6-14)10-15-9-16(7-8-17(15)32-19)35-12-21(26,27)23(30,31)22(28,29)20(24)25/h2-10,20H,11-12H2,1H3
InChIKeyIAFBERKGDTYIPC-UHFFFAOYSA-N
XLogP6.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 56.57
H-Bond Donors ≤ 50
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-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The IUPAC name of 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone (CID 19692225) is 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The canonical SMILES for 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone is CC(=O)c1nc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The InChIKey is IAFBERKGDTYIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F8NO3/c1-13(33)19-18(34-11-14-5-3-2-4-6-14)10-15-9-16(7-8-17(15)32-19)35-12-21(26,27)23(30,31)22(28,29)20(24)25/h2-10,20H,11-12H2,1H3.
What are the key properties of 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone has a molecular weight of 507.38 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone is sourced from PubChem (CID 19692225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).