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

C26H22F3NO3S — CID 25102118

IUPAC3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H22F3NO3S/c1-3-13-34(31,32)21-10-5-9-20(15-21)33-19-8-4-7-18(14-19)24-17(2)16-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-12,14-16H,3,13H2,1-2H3
InChIKeyHRXRTZUZVWAYOB-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.21
Rot. Bonds6

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

3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25102118) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25102118
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H22F3NO3S/c1-3-13-34(31,32)21-10-5-9-20(15-21)33-19-8-4-7-18(14-19)24-17(2)16-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-12,14-16H,3,13H2,1-2H3
InChIKeyHRXRTZUZVWAYOB-UHFFFAOYSA-N
XLogP7.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.21
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-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25102118) is 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is HRXRTZUZVWAYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-3-13-34(31,32)21-10-5-9-20(15-21)33-19-8-4-7-18(14-19)24-17(2)16-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-12,14-16H,3,13H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 485.53 g/mol, XLogP of 7.21, 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-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25102118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).