4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C26H22F3NO3S — CID 68877282

IUPAC4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(Oc2ccc(S(=O)(=O)C(C)C)cc2)cc1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)20-11-9-18(10-12-20)33-19-8-7-17(3)23(15-19)21-13-14-30-25-22(21)5-4-6-24(25)26(27,28)29/h4-16H,1-3H3
InChIKeySNQZQLUJFZOKTF-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.20
Rot. Bonds5

About 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68877282) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68877282
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(Oc2ccc(S(=O)(=O)C(C)C)cc2)cc1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)20-11-9-18(10-12-20)33-19-8-7-17(3)23(15-19)21-13-14-30-25-22(21)5-4-6-24(25)26(27,28)29/h4-16H,1-3H3
InChIKeySNQZQLUJFZOKTF-UHFFFAOYSA-N
XLogP7.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 68876323
4-[3-(4-methyl-3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25101685
4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 68876326
N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68875904
4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline
CID 68876399
methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 143659754
3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
CID 91282827
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate
CID 87610751
4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
CID 68877332
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
CID 68878270
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 68877282) is 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is Cc1ccc(Oc2ccc(S(=O)(=O)C(C)C)cc2)cc1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is SNQZQLUJFZOKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)20-11-9-18(10-12-20)33-19-8-7-17(3)23(15-19)21-13-14-30-25-22(21)5-4-6-24(25)26(27,28)29/h4-16H,1-3H3.
What are the key properties of 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 485.53 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(4-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68877282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).