chempirical

Methyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate

C28H24ClNO3CAS 142569-69-5457.95 g/mol

Open in Covalent MOL file
OOOHClN
AlcoholAlkeneAryl halideEster

Properties

Molecular formula
C28H24ClNO3
Molar mass
457.95 g/mol
Exact mass
457.1445 Da
logP
6.51Crippen estimate
Polar surface area
59.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
142569-69-5
SMILES
COC(=O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIKey
KPCSDMZEMDMWKQ-MHZLTWQESA-N
InChI
InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/t27-/m0/s1

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Names and synonyms

4 names
  • Benzoic acid, 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester
  • Benzoic acid, 2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, (S)-
  • (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate
  • 2-[(3S)-3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]Benzoic acid methyl ester

Work with Methyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate

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

Methyl (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate149968-11-669 % similar (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol142569-70-865 % similar Montelukast158966-92-849 % similar Singulair151767-02-147 % similar Methyl 5-chloro-2-hydroxybenzoate4068-78-435 % similar Methyl 2-(bromomethyl)benzoate2417-73-434 % similar Methyl 2,5-dichlorobenzoate2905-69-334 % similar Methyl 2,4-dichlorobenzoate35112-28-834 % similar

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

Elsewhere

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