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Molecule record

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C35H36ClNO3S

586.20 g/mol

Loading structure

Molecular properties

Formula
C35H36ClNO3S
Molar mass
586.20 g·mol−1
Exact mass
585.2104 Da
18
PubChem CID
5281040

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene
Aromatic ring
Aryl halide
Carboxylic acid
Sulfide

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 142522-28-9
  • 158966-92-8
  • Aerokast
  • Brondilat
  • Brondilat (TN)
  • C35H36ClNO3S
  • CHEBI:50730
  • CHEMBL787
Show all 24 synonyms
  • DTXCID403334
  • DTXSID9023334
  • MFCD05662278
  • MHM278SD3E
  • MK-0476
  • MK0476 (free acid)
  • Montelukast (INN)
  • Montelukast [INN:BAN]
  • Montelukast racemate
  • Montelukastum
  • R03DC03
  • RefChem:6040
  • SR-01000763441
  • Singulair
  • cis-Montelukast
  • montelukast

Structure identifiers

Canonical SMILES
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
Isomeric SMILES
CC(C)(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)O
InChI
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
InChIKey
UCHDWCPVSPXUMX-TZIWLTJVSA-N
PubChem CID
5281040

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-… - Formula, Structure | ChemArche