[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

C25H30F3NO3S — CID 155032023

IUPAC[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CCC(C(F)(F)F)N2Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H30F3NO3S/c1-2-17-3-6-22-19(13-17)4-8-24(25(26,27)28)29(22)33-21-5-7-23(20(14-21)15-30)32-16-18-9-11-31-12-10-18/h3,5-7,13-14,18,24,30H,2,4,8-12,15-16H2,1H3
InChIKeySOZKQHXJQKIXRX-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.94
Rot. Bonds7

About [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 155032023) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID155032023
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CCC(C(F)(F)F)N2Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H30F3NO3S/c1-2-17-3-6-22-19(13-17)4-8-24(25(26,27)28)29(22)33-21-5-7-23(20(14-21)15-30)32-16-18-9-11-31-12-10-18/h3,5-7,13-14,18,24,30H,2,4,8-12,15-16H2,1H3
InChIKeySOZKQHXJQKIXRX-UHFFFAOYSA-N
XLogP5.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155031905
[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032157
2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155032141
6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155031930
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388

Frequently Asked Questions

What is the IUPAC name of [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 155032023) is [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is CCc1ccc2c(c1)CCC(C(F)(F)F)N2Sc1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is SOZKQHXJQKIXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-2-17-3-6-22-19(13-17)4-8-24(25(26,27)28)29(22)33-21-5-7-23(20(14-21)15-30)32-16-18-9-11-31-12-10-18/h3,5-7,13-14,18,24,30H,2,4,8-12,15-16H2,1H3.
What are the key properties of [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol has a molecular weight of 481.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 155032023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).