4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline

C31H24F3NO3S — CID 25101231

IUPAC4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(C)c(CS(=O)(=O)c2ccc(Oc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cc2)c1
InChIInChI=1S/C31H24F3NO3S/c1-20-9-10-21(2)23(17-20)19-39(36,37)26-13-11-24(12-14-26)38-25-6-3-5-22(18-25)27-15-16-35-30-28(27)7-4-8-29(30)31(32,33)34/h3-18H,19H2,1-2H3
InChIKeyRHNPHPUCHHOVOE-UHFFFAOYSA-N
MW547.60 g/mol
LogP8.30
Rot. Bonds6

About 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline

4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25101231) has the molecular formula C31H24F3NO3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25101231
Molecular FormulaC31H24F3NO3S
Molecular Weight547.60 g/mol
Exact Mass547.14
IUPAC Name4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(C)c(CS(=O)(=O)c2ccc(Oc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cc2)c1
InChIInChI=1S/C31H24F3NO3S/c1-20-9-10-21(2)23(17-20)19-39(36,37)26-13-11-24(12-14-26)38-25-6-3-5-22(18-25)27-15-16-35-30-28(27)7-4-8-29(30)31(32,33)34/h3-18H,19H2,1-2H3
InChIKeyRHNPHPUCHHOVOE-UHFFFAOYSA-N
XLogP8.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 25101231) is 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1ccc(C)c(CS(=O)(=O)c2ccc(Oc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cc2)c1.
What is the InChIKey of 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is RHNPHPUCHHOVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO3S/c1-20-9-10-21(2)23(17-20)19-39(36,37)26-13-11-24(12-14-26)38-25-6-3-5-22(18-25)27-15-16-35-30-28(27)7-4-8-29(30)31(32,33)34/h3-18H,19H2,1-2H3.
What are the key properties of 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 547.60 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2,5-dimethylphenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25101231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).