[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol

C22H22F3NO2S — CID 15951588

IUPAC[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol
SMILESOCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)17-6-9-19-20(14-17)26-11-10-21(19)29-13-3-1-2-12-28-18-7-4-16(15-27)5-8-18/h4-11,14,27H,1-3,12-13,15H2
InChIKeyRZWOJEZCMJRIQM-UHFFFAOYSA-N
MW421.48 g/mol
LogP6.09
Rot. Bonds9

About [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol

[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol (PubChem CID 15951588) has the molecular formula C22H22F3NO2S and a molecular weight of 421.48 g/mol. Its IUPAC name is [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol
PubChem CID15951588
Molecular FormulaC22H22F3NO2S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol
SMILESOCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)17-6-9-19-20(14-17)26-11-10-21(19)29-13-3-1-2-12-28-18-7-4-16(15-27)5-8-18/h4-11,14,27H,1-3,12-13,15H2
InChIKeyRZWOJEZCMJRIQM-UHFFFAOYSA-N
XLogP6.09
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol?
The IUPAC name of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol (CID 15951588) is [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol.
What is the SMILES notation for [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol?
The canonical SMILES for [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol is OCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol?
The InChIKey is RZWOJEZCMJRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S/c23-22(24,25)17-6-9-19-20(14-17)26-11-10-21(19)29-13-3-1-2-12-28-18-7-4-16(15-27)5-8-18/h4-11,14,27H,1-3,12-13,15H2.
What are the key properties of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol?
[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol has a molecular weight of 421.48 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol is sourced from PubChem (CID 15951588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).