Montelukast methyl ketone

C₃₄H₃₂ClNO₃SCAS 937275-23-5570.14 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid Ketone Sulfide

Properties

Molecular formula: C₃₄H₃₂ClNO₃S
Molar mass: 570.14 g/mol
Exact mass: 569.1791 Da
logP: 8.92Crippen estimate
Polar surface area: 67.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 12
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

937275-23-5

SMILES

CC(=O)C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O

InChIKey

DYLOVNSFPNMSRY-OTVRWNPNSA-N

InChI

InChI=1S/C34H32ClNO3S/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39)/b14-9+/t32-/m1/s1

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Work with Montelukast methyl ketone

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

Montelukast158966-92-877 % similar Singulair151767-02-163 % similar Methyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate142569-69-555 % similar (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol142569-70-848 % similar Methyl (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate149968-11-645 % similar

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

Elsewhere

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