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

C26H22F3NO4S — CID 25099990

IUPAC3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIInChI=1S/C26H22F3NO4S/c1-17-16-30-25-22(10-4-11-23(25)26(27,28)29)24(17)18-6-2-7-19(14-18)34-20-8-3-9-21(15-20)35(32,33)13-5-12-31/h2-4,6-11,14-16,31H,5,12-13H2,1H3
InChIKeyLJZFYKYOXOCPDD-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.18
Rot. Bonds7

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

3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol (PubChem CID 25099990) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
PubChem CID25099990
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIInChI=1S/C26H22F3NO4S/c1-17-16-30-25-22(10-4-11-23(25)26(27,28)29)24(17)18-6-2-7-19(14-18)34-20-8-3-9-21(15-20)35(32,33)13-5-12-31/h2-4,6-11,14-16,31H,5,12-13H2,1H3
InChIKeyLJZFYKYOXOCPDD-UHFFFAOYSA-N
XLogP6.18
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol (CID 25099990) is 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1.
What is the InChIKey of 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The InChIKey is LJZFYKYOXOCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-17-16-30-25-22(10-4-11-23(25)26(27,28)29)24(17)18-6-2-7-19(14-18)34-20-8-3-9-21(15-20)35(32,33)13-5-12-31/h2-4,6-11,14-16,31H,5,12-13H2,1H3.
What are the key properties of 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol has a molecular weight of 501.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 25099990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).