1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol

C29H28F3NO4S — CID 68877643

IUPAC1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
SMILESCCCC(O)CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H28F3NO4S/c1-3-7-21(34)14-15-38(35,36)24-11-5-10-23(17-24)37-22-9-4-8-20(16-22)27-19(2)18-33-28-25(27)12-6-13-26(28)29(30,31)32/h4-6,8-13,16-18,21,34H,3,7,14-15H2,1-2H3
InChIKeyRZKDPHQWTPTUQV-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.35
Rot. Bonds9

About 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol

1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol (PubChem CID 68877643) has the molecular formula C29H28F3NO4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol.

Molecular Properties

Compound Name1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
PubChem CID68877643
Molecular FormulaC29H28F3NO4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC Name1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
SMILESCCCC(O)CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H28F3NO4S/c1-3-7-21(34)14-15-38(35,36)24-11-5-10-23(17-24)37-22-9-4-8-20(16-22)27-19(2)18-33-28-25(27)12-6-13-26(28)29(30,31)32/h4-6,8-13,16-18,21,34H,3,7,14-15H2,1-2H3
InChIKeyRZKDPHQWTPTUQV-UHFFFAOYSA-N
XLogP7.35
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol with MolForge

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Related Compounds

4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
CID 68876391
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
CID 68878110
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
CID 25262111
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
CID 56597860
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 68877402
3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]-N-(2-hydroxyethyl)benzenesulfonamide
CID 68875925
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine
CID 68876930

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol?
The IUPAC name of 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol (CID 68877643) is 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol.
What is the SMILES notation for 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol?
The canonical SMILES for 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol is CCCC(O)CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol?
The InChIKey is RZKDPHQWTPTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO4S/c1-3-7-21(34)14-15-38(35,36)24-11-5-10-23(17-24)37-22-9-4-8-20(16-22)27-19(2)18-33-28-25(27)12-6-13-26(28)29(30,31)32/h4-6,8-13,16-18,21,34H,3,7,14-15H2,1-2H3.
What are the key properties of 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol?
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol has a molecular weight of 543.61 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol is sourced from PubChem (CID 68877643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).