chempirical

(αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol

C29H28ClNO2CAS 142569-70-8458.00 g/mol

Open in Covalent MOL file
OHOHClN
AlcoholAlkeneAryl halide

Properties

Molecular formula
C29H28ClNO2
Molar mass
458.00 g/mol
Exact mass
457.1809 Da
logP
6.95Crippen estimate
Polar surface area
53.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
142569-70-8
SMILES
CC(C)(O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIKey
ZSHIDKYITZZTLA-NDEPHWFRSA-N
InChI
InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/t28-/m0/s1

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Names and synonyms

3 names
  • Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (αS)-
  • Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (S)-
  • (S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

Work with (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Montelukast158966-92-866 % similar Methyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate142569-69-565 % similar Singulair151767-02-163 % similar Methyl (E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate149968-11-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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