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

C25H30F3NO3S — CID 155032157

IUPAC[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCC1CCc2cc(C(F)(F)F)ccc2N1Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H30F3NO3S/c1-2-21-5-3-18-13-20(25(26,27)28)4-7-23(18)29(21)33-22-6-8-24(19(14-22)15-30)32-16-17-9-11-31-12-10-17/h4,6-8,13-14,17,21,30H,2-3,5,9-12,15-16H2,1H3
InChIKeyVFEBKLQUEFWLSR-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.24
Rot. Bonds7

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

[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 155032157) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID155032157
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCC1CCc2cc(C(F)(F)F)ccc2N1Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H30F3NO3S/c1-2-21-5-3-18-13-20(25(26,27)28)4-7-23(18)29(21)33-22-6-8-24(19(14-22)15-30)32-16-17-9-11-31-12-10-17/h4,6-8,13-14,17,21,30H,2-3,5,9-12,15-16H2,1H3
InChIKeyVFEBKLQUEFWLSR-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 155032157) is [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is CCC1CCc2cc(C(F)(F)F)ccc2N1Sc1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is VFEBKLQUEFWLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-2-21-5-3-18-13-20(25(26,27)28)4-7-23(18)29(21)33-22-6-8-24(19(14-22)15-30)32-16-17-9-11-31-12-10-17/h4,6-8,13-14,17,21,30H,2-3,5,9-12,15-16H2,1H3.
What are the key properties of [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
[5-[[2-ethyl-6-(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 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 155032157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).