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2-[2-[3-[[1-(Carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid

PubChem CID
85057124
Structure
2-[2-[3-[[1-(Carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid_small.png
2-[2-[3-[[1-(Carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid_3D_Structure.png
Molecular Formula
Synonyms
Montelukast Dicarboxylic Acid
Molecular Weight
616.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-10-21
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[2-[3-[[1-(Carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FJSYYPGNUBZDIM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C35H34ClNO5S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
616.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
615.1846221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
615.1846221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
133Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
989
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Chemical Vendors

6 Information Sources

CONTENTS