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

C30H22F3NO3S — CID 25100311

IUPAC3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C30H22F3NO3S/c1-38(35,36)25-13-6-12-24(18-25)37-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-34-29-26(28)14-7-15-27(29)30(31,32)33/h2-15,17-19H,16H2,1H3
InChIKeyDZOUMAUJJDVJHY-UHFFFAOYSA-N
MW533.57 g/mol
LogP7.71
Rot. Bonds6

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

3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25100311) has the molecular formula C30H22F3NO3S and a molecular weight of 533.57 g/mol. Its IUPAC name is 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25100311
Molecular FormulaC30H22F3NO3S
Molecular Weight533.57 g/mol
Exact Mass533.13
IUPAC Name3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C30H22F3NO3S/c1-38(35,36)25-13-6-12-24(18-25)37-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-34-29-26(28)14-7-15-27(29)30(31,32)33/h2-15,17-19H,16H2,1H3
InChIKeyDZOUMAUJJDVJHY-UHFFFAOYSA-N
XLogP7.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25100311) is 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is DZOUMAUJJDVJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO3S/c1-38(35,36)25-13-6-12-24(18-25)37-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-34-29-26(28)14-7-15-27(29)30(31,32)33/h2-15,17-19H,16H2,1H3.
What are the key properties of 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 533.57 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25100311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).