3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C24H18F3NO3S — CID 25099837

IUPAC3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C24H18F3NO3S/c1-15-14-28-23-18(9-6-10-19(23)24(25,26)27)22(15)16-7-5-8-17(13-16)31-20-11-3-4-12-21(20)32(2,29)30/h3-14H,1-2H3
InChIKeyZTQHPDHGMFCHSE-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.42
Rot. Bonds4

About 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25099837) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25099837
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C24H18F3NO3S/c1-15-14-28-23-18(9-6-10-19(23)24(25,26)27)22(15)16-7-5-8-17(13-16)31-20-11-3-4-12-21(20)32(2,29)30/h3-14H,1-2H3
InChIKeyZTQHPDHGMFCHSE-UHFFFAOYSA-N
XLogP6.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-Benzyl-8-trifluoromethyl-quinolin-4-yl)-phenoxy]-phenol
CID 16718799
Biarylether alcohol quinoline, 5b
CID 16727104
Biarylether alcohol quinoline, 5f
CID 16727105
4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
Biarylether alcohol quinoline, 5a
CID 44472981
Biarylether alcohol quinoline, 5c
CID 44472982
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
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25099837) is 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is ZTQHPDHGMFCHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-15-14-28-23-18(9-6-10-19(23)24(25,26)27)22(15)16-7-5-8-17(13-16)31-20-11-3-4-12-21(20)32(2,29)30/h3-14H,1-2H3.
What are the key properties of 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 457.47 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25099837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).