4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

C24H17F4NO3S — CID 25100151

IUPAC4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H17F4NO3S/c1-14-13-29-23-20(7-4-8-21(23)24(26,27)28)22(14)15-5-3-6-17(9-15)32-18-10-16(25)11-19(12-18)33(2,30)31/h3-13H,1-2H3
InChIKeyHXANPPNXWQVOEO-UHFFFAOYSA-N
MW475.46 g/mol
LogP6.56
Rot. Bonds4

About 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 25100151) has the molecular formula C24H17F4NO3S and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID25100151
Molecular FormulaC24H17F4NO3S
Molecular Weight475.46 g/mol
Exact Mass475.09
IUPAC Name4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H17F4NO3S/c1-14-13-29-23-20(7-4-8-21(23)24(26,27)28)22(14)15-5-3-6-17(9-15)32-18-10-16(25)11-19(12-18)33(2,30)31/h3-13H,1-2H3
InChIKeyHXANPPNXWQVOEO-UHFFFAOYSA-N
XLogP6.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 25100151) is 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is HXANPPNXWQVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO3S/c1-14-13-29-23-20(7-4-8-21(23)24(26,27)28)22(14)15-5-3-6-17(9-15)32-18-10-16(25)11-19(12-18)33(2,30)31/h3-13H,1-2H3.
What are the key properties of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 475.46 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25100151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).