4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

C25H20F3NO3S — CID 25102117

IUPAC4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H20F3NO3S/c1-3-33(30,31)20-10-5-9-19(14-20)32-18-8-4-7-17(13-18)23-16(2)15-29-24-21(23)11-6-12-22(24)25(26,27)28/h4-15H,3H2,1-2H3
InChIKeyZIMHQMXADUASSG-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.81
Rot. Bonds5

About 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 25102117) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID25102117
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H20F3NO3S/c1-3-33(30,31)20-10-5-9-19(14-20)32-18-8-4-7-17(13-18)23-16(2)15-29-24-21(23)11-6-12-22(24)25(26,27)28/h4-15H,3H2,1-2H3
InChIKeyZIMHQMXADUASSG-UHFFFAOYSA-N
XLogP6.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Biarylether alcohol quinoline, 5b
CID 16727104
Biarylether alcohol quinoline, 5f
CID 16727105
4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842
3-(3-(3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 25099990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 25102117) is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is ZIMHQMXADUASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-3-33(30,31)20-10-5-9-19(14-20)32-18-8-4-7-17(13-18)23-16(2)15-29-24-21(23)11-6-12-22(24)25(26,27)28/h4-15H,3H2,1-2H3.
What are the key properties of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 471.50 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25102117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).