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Montelukast

Molecular FormulaC₃₅H₃₆ClNO₃S
Average mass586.183 Da
Monoisotopic mass585.210449 Da
ChemSpider ID4444507

- Double-bond stereo
- 1 of 1 defined stereocentres

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Featured data source

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[R-(E)]-1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid

{1-[({(1R)-1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}essigsäure [German] [ACD/IUPAC Name]

{1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid [ACD/IUPAC Name]

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

{1-[({(1R)-1-{3-[(E)-2-(7-Chloroquinolin-2-yl)vinyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

142522-28-9 [RN]

158966-92-8 [RN]

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

2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

Acide {1-[({(1R)-1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfanyl)méthyl]cyclopropyl}acétique [French] [ACD/IUPAC Name]

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Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- [ACD/Index Name]

Montelukast

(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid

(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid

{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid

1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid

1093746-29-2 [RN]

151767-02-1 [RN]

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

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

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

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

2-[1-[[(1R)-1-[3-[2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

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

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

2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

577953-88-9 [RN]

774538-96-4 [RN]

7896575 [Beilstein]

Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-

Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))-

Cyclopropaneacetic acid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-

Cyclopropaneaceticacid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-

Lukotas [Trade name]

MFCD05662278 [MDL number]

Monocast [Trade name]

Monteflo [Trade name]

Montelo-10 [Trade name]

Respaire [Trade name]

Singulair [Trade name]

Surfair [Trade name]

Telumantes [Trade name]

Ventek [Trade name]

Ventilar [Trade name]

Xalar [Trade name]

Zespira [Trade name]

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7388 [DBID]

MHM278SD3E [DBID]

C07482 [DBID]

Montene [DBID]

UNII:MHM278SD3E [DBID]

UNII-MHM278SD3E [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon
Predicted - Mcule

Miscellaneous
- Safety:
  
  R03DC03 Wikidata Q417767
- Target Organs:
  
  CysLTR antagonist TargetMol T1677
- Therapeutical Effect:
  
  Anti-Asthmatic Agents Sean Ekins
- Bio Activity:
  
  ALOX5;CysLTR1 TargetMol T1677
  
  Immunology/Inflammation TargetMol T1677

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	750.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	114.8±3.0 kJ/mol
Flash Point:	407.7±32.9 °C
Index of Refraction:	1.678
Molar Refractivity:	173.7±0.3 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	2

ACD/LogP:	7.80
ACD/LogD (pH 5.5):	6.75
ACD/BCF (pH 5.5):	50612.80
ACD/KOC (pH 5.5):	47598.03
ACD/LogD (pH 7.4):	4.95
ACD/BCF (pH 7.4):	809.11
ACD/KOC (pH 7.4):	760.91
Polar Surface Area:	96 Å²
Polarizability:	68.9±0.5 10^-24cm³
Surface Tension:	59.8±3.0 dyne/cm
Molar Volume:	460.8±3.0 cm³

Click to predict properties on the Chemicalize site

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Montelukast

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