2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol

C28H26F3NO4S — CID 25100148

IUPAC2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1
InChIInChI=1S/C28H26F3NO4S/c1-18-17-32-26-23(11-6-12-24(26)28(29,30)31)25(18)19-7-4-8-20(15-19)36-21-9-5-10-22(16-21)37(34,35)14-13-27(2,3)33/h4-12,15-17,33H,13-14H2,1-3H3
InChIKeyUCPCLSOVORSWOU-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.96
Rot. Bonds7

About 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol

2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol (PubChem CID 25100148) has the molecular formula C28H26F3NO4S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol
PubChem CID25100148
Molecular FormulaC28H26F3NO4S
Molecular Weight529.58 g/mol
Exact Mass529.15
IUPAC Name2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1
InChIInChI=1S/C28H26F3NO4S/c1-18-17-32-26-23(11-6-12-24(26)28(29,30)31)25(18)19-7-4-8-20(15-19)36-21-9-5-10-22(16-21)37(34,35)14-13-27(2,3)33/h4-12,15-17,33H,13-14H2,1-3H3
InChIKeyUCPCLSOVORSWOU-UHFFFAOYSA-N
XLogP6.96
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol?
The IUPAC name of 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol (CID 25100148) is 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol?
The canonical SMILES for 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1.
What is the InChIKey of 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol?
The InChIKey is UCPCLSOVORSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO4S/c1-18-17-32-26-23(11-6-12-24(26)28(29,30)31)25(18)19-7-4-8-20(15-19)36-21-9-5-10-22(16-21)37(34,35)14-13-27(2,3)33/h4-12,15-17,33H,13-14H2,1-3H3.
What are the key properties of 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol?
2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol has a molecular weight of 529.58 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylbutan-2-ol is sourced from PubChem (CID 25100148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).