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Montelukast Impurity 6

CAT: 1596-AR-M02249-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M02249-01Size:10 Units
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CAS Number
1187586-63-5
Synonyms
2- (2- ((E) -3- (3- ((E) -2- (7-chloroquinolin-2-yl) vinyl) phenyl) allyl) phenyl) propan-2-ol
Molecular Formula
C29H26ClNO
Molecular Weight
439.99
API Name
Montelukast

Chemical Information

2-(2-((E)-3-(3-((E)-2-(7-Chloroquinolin-2-yl)vinyl)phenyl)allyl)phenyl)propan-2-ol
CAS Number1187586-63-5
PubChem CID44224649
IUPAC Name2-[2-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]prop-2-enyl]phenyl]propan-2-ol
Molecular FormulaC29H26ClNO
Molecular Weight440.0
XLogP7.4
Topological Polar Surface Area33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity643
SMILES
CC(C)(C1=CC=CC=C1C/C=C/C2=CC(=CC=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O
InChI
InChI=1S/C29H26ClNO/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26/h3-10,12-20,32H,11H2,1-2H3/b9-6+,17-13+
InChIKey
DLLVZUPJFUZKDX-VXFWDVHGSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-((E)-3-(3-((E)-2-(7-Chloroquinolin-2-yl)vinyl)phenyl)allyl)phenyl)propan-2-ol
CAS: 1187586-63-5
CID: 44224649
Formula: C29H26ClNO
MW: 440.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.0
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass439.1702921
Monoisotopic Mass439.1702921
Topological Polar Surface Area33.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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