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

C22H23ClF3NO2S — CID 15951587

IUPAC[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride
SMILESCl.OCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H22F3NO2S.ClH/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;1H
InChIKeyATBZWSNSQBFBFO-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.51
Rot. Bonds9

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

[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride (PubChem CID 15951587) has the molecular formula C22H23ClF3NO2S and a molecular weight of 457.95 g/mol. Its IUPAC name is [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride
PubChem CID15951587
Molecular FormulaC22H23ClF3NO2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride
SMILESCl.OCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H22F3NO2S.ClH/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;1H
InChIKeyATBZWSNSQBFBFO-UHFFFAOYSA-N
XLogP6.51
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride?
The IUPAC name of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride (CID 15951587) is [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride.
What is the SMILES notation for [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride?
The canonical SMILES for [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride is Cl.OCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride?
The InChIKey is ATBZWSNSQBFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S.ClH/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;1H.
What are the key properties of [4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride?
[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methanol;hydrochloride has a molecular weight of 457.95 g/mol, XLogP of 6.51, 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;hydrochloride is sourced from PubChem (CID 15951587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).