5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline

C25H18ClF4NO2 — CID 59009870

IUPAC5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline
SMILESCCc1cc(Oc2cccc3nc(-c4cccc(OC(F)(F)C(F)F)c4)ccc23)ccc1Cl
InChIInChI=1S/C25H18ClF4NO2/c1-2-15-13-17(9-11-20(15)26)32-23-8-4-7-22-19(23)10-12-21(31-22)16-5-3-6-18(14-16)33-25(29,30)24(27)28/h3-14,24H,2H2,1H3
InChIKeyFBXMBZOPHZBNJK-UHFFFAOYSA-N
MW475.87 g/mol
LogP8.15
Rot. Bonds7

About 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline

5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline (PubChem CID 59009870) has the molecular formula C25H18ClF4NO2 and a molecular weight of 475.87 g/mol. Its IUPAC name is 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline.

Molecular Properties

Compound Name5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline
PubChem CID59009870
Molecular FormulaC25H18ClF4NO2
Molecular Weight475.87 g/mol
Exact Mass475.10
IUPAC Name5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline
SMILESCCc1cc(Oc2cccc3nc(-c4cccc(OC(F)(F)C(F)F)c4)ccc23)ccc1Cl
InChIInChI=1S/C25H18ClF4NO2/c1-2-15-13-17(9-11-20(15)26)32-23-8-4-7-22-19(23)10-12-21(31-22)16-5-3-6-18(14-16)33-25(29,30)24(27)28/h3-14,24H,2H2,1H3
InChIKeyFBXMBZOPHZBNJK-UHFFFAOYSA-N
XLogP8.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline?
The IUPAC name of 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline (CID 59009870) is 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline.
What is the SMILES notation for 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline?
The canonical SMILES for 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline is CCc1cc(Oc2cccc3nc(-c4cccc(OC(F)(F)C(F)F)c4)ccc23)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline?
The InChIKey is FBXMBZOPHZBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4NO2/c1-2-15-13-17(9-11-20(15)26)32-23-8-4-7-22-19(23)10-12-21(31-22)16-5-3-6-18(14-16)33-25(29,30)24(27)28/h3-14,24H,2H2,1H3.
What are the key properties of 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline?
5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline has a molecular weight of 475.87 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline is sourced from PubChem (CID 59009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).