3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol

C25H22ClNO4S — CID 68876391

IUPAC3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIInChI=1S/C25H22ClNO4S/c1-17-16-27-25-22(10-4-11-23(25)26)24(17)18-6-2-7-19(14-18)31-20-8-3-9-21(15-20)32(29,30)13-5-12-28/h2-4,6-11,14-16,28H,5,12-13H2,1H3
InChIKeyNHFXUJDVYKPINU-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.81
Rot. Bonds7

About 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol

3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol (PubChem CID 68876391) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
PubChem CID68876391
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIInChI=1S/C25H22ClNO4S/c1-17-16-27-25-22(10-4-11-23(25)26)24(17)18-6-2-7-19(14-18)31-20-8-3-9-21(15-20)32(29,30)13-5-12-28/h2-4,6-11,14-16,28H,5,12-13H2,1H3
InChIKeyNHFXUJDVYKPINU-UHFFFAOYSA-N
XLogP5.81
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol (CID 68876391) is 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol is Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1.
What is the InChIKey of 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol?
The InChIKey is NHFXUJDVYKPINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-17-16-27-25-22(10-4-11-23(25)26)24(17)18-6-2-7-19(14-18)31-20-8-3-9-21(15-20)32(29,30)13-5-12-28/h2-4,6-11,14-16,28H,5,12-13H2,1H3.
What are the key properties of 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol?
3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol has a molecular weight of 467.97 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 68876391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).