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

C27H24F3NO3S — CID 25099838

IUPAC3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1
InChIInChI=1S/C27H24F3NO3S/c1-17(2)16-35(32,33)22-10-5-9-21(14-22)34-20-8-4-7-19(13-20)25-18(3)15-31-26-23(25)11-6-12-24(26)27(28,29)30/h4-15,17H,16H2,1-3H3
InChIKeyPDIDLFFWXHKWMR-UHFFFAOYSA-N
MW499.55 g/mol
LogP7.45
Rot. Bonds6

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

3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25099838) has the molecular formula C27H24F3NO3S and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25099838
Molecular FormulaC27H24F3NO3S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1
InChIInChI=1S/C27H24F3NO3S/c1-17(2)16-35(32,33)22-10-5-9-21(14-22)34-20-8-4-7-19(13-20)25-18(3)15-31-26-23(25)11-6-12-24(26)27(28,29)30/h4-15,17H,16H2,1-3H3
InChIKeyPDIDLFFWXHKWMR-UHFFFAOYSA-N
XLogP7.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 57.45
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-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 25099838) is 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1.
What is the InChIKey of 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is PDIDLFFWXHKWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3S/c1-17(2)16-35(32,33)22-10-5-9-21(14-22)34-20-8-4-7-19(13-20)25-18(3)15-31-26-23(25)11-6-12-24(26)27(28,29)30/h4-15,17H,16H2,1-3H3.
What are the key properties of 3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 499.55 g/mol, XLogP of 7.45, 6 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-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25099838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).