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

C28H26F3NO3S — CID 25099839

IUPAC3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1
InChIInChI=1S/C28H26F3NO3S/c1-18(2)13-14-36(33,34)23-10-5-9-22(16-23)35-21-8-4-7-20(15-21)26-19(3)17-32-27-24(26)11-6-12-25(27)28(29,30)31/h4-12,15-18H,13-14H2,1-3H3
InChIKeyMVQGOFQHJVGQCO-UHFFFAOYSA-N
MW513.58 g/mol
LogP7.84
Rot. Bonds7

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

3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25099839) has the molecular formula C28H26F3NO3S and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25099839
Molecular FormulaC28H26F3NO3S
Molecular Weight513.58 g/mol
Exact Mass513.16
IUPAC Name3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1
InChIInChI=1S/C28H26F3NO3S/c1-18(2)13-14-36(33,34)23-10-5-9-22(16-23)35-21-8-4-7-20(15-21)26-19(3)17-32-27-24(26)11-6-12-25(27)28(29,30)31/h4-12,15-18H,13-14H2,1-3H3
InChIKeyMVQGOFQHJVGQCO-UHFFFAOYSA-N
XLogP7.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 25099839) is 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1.
What is the InChIKey of 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is MVQGOFQHJVGQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO3S/c1-18(2)13-14-36(33,34)23-10-5-9-22(16-23)35-21-8-4-7-20(15-21)26-19(3)17-32-27-24(26)11-6-12-25(27)28(29,30)31/h4-12,15-18H,13-14H2,1-3H3.
What are the key properties of 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 513.58 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[3-(3-methylbutylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25099839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).