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Montelukast Cyclized Ether impurity

CAT: 0572-TRC-M568050-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M568050-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
168214-67-3
Synonyms
Quinoline, 7-chloro-2-[2-[3-(1,3,4,5-tetrahydro-1,1-dimethyl-2-benzoxepin-3-yl)phenyl]ethenyl]-; 7-Chloro-2-{2-[3-(1,1-dimethyl-1,3,4,5-tetrahydrobenzo[c]-oxepin-3-yl)phenyl]vinyl}quinoline; Montelukast Cyclizate Ether Impurity; Montelukast Cyclizate
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC1(C)OC(CCc2ccccc12)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3
Molecular Formula
C29 H26 Cl N O
Molecular Weight
439.98
InChI
InChI=1S/C29H26ClNO/c1-29(2)26-9-4-3-7-21(26)13-17-28(32-29)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28H,13,17H2,1-2H3
Additionnal Information
IUPAC name: 7-chloro-2-[2-[3-(1,1-dimethyl-4,5-dihydro-3H-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(E)-2-(3-(1,1-dimethyl-1,3,4,5-tetrahydrobenzo[c]oxepin-3-yl)styryl)-7-chloroquinoline

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CAS Number168214-67-3
PubChem CID44224650
IUPAC Name7-chloro-2-[(E)-2-[3-(1,1-dimethyl-4,5-dihydro-3H-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline
Molecular FormulaC29H26ClNO
Molecular Weight440.0
XLogP7.3
Topological Polar Surface Area22.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity647
SMILES
CC1(C2=CC=CC=C2CCC(O1)C3=CC=CC(=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4)C
InChI
InChI=1S/C29H26ClNO/c1-29(2)26-9-4-3-7-21(26)13-17-28(32-29)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28H,13,17H2,1-2H3/b15-10+
InChIKey
LOMMSDDMLICVMB-XNTDXEJSSA-N
Chemical Structure
2D Structure
2D structure of (E)-2-(3-(1,1-dimethyl-1,3,4,5-tetrahydrobenzo[c]oxepin-3-yl)styryl)-7-chloroquinoline
CAS: 168214-67-3
CID: 44224650
Formula: C29H26ClNO
MW: 440.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.0
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass439.1702921
Monoisotopic Mass439.1702921
Topological Polar Surface Area22.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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