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Montelukast Lactone

CAT: 1299-RM-M201221-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M201221-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1100617-38-6
Synonyms
(3S) -3-[3-[ (1E) -2- (7-Chloro-2-quinolinyl) ethenyl]phenyl]-4,5-dihydro-2-benzoxepin-1 (3H) -one
Molecular Formula
C27H20ClNO2
Molecular Weight
425.91
Target Alternative Name
Montelukast
Product Name Synonym
(3S) -3-[3-[ (1E) -2- (7-Chloro-2-quinolinyl) ethenyl]phenyl]-4,5-dihydro-2-benzoxepin-1 (3H) -one

Chemical Information

(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-4,5-dihydro-2-benzoxepin-1(3H)-one
CAS Number1100617-38-6
PubChem CID25160787
IUPAC Name(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzoxepin-1-one
Molecular FormulaC27H20ClNO2
Molecular Weight425.9
XLogP6.9
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity651
SMILES
C1CC2=CC=CC=C2C(=O)O[C@@H]1C3=CC=CC(=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4
InChI
InChI=1S/C27H20ClNO2/c28-22-12-9-20-10-14-23(29-25(20)17-22)13-8-18-4-3-6-21(16-18)26-15-11-19-5-1-2-7-24(19)27(30)31-26/h1-10,12-14,16-17,26H,11,15H2/b13-8+/t26-/m0/s1
InChIKey
QARHRYVEXSEWAF-FQKQOIFNSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-4,5-dihydro-2-benzoxepin-1(3H)-one
CAS: 1100617-38-6
CID: 25160787
Formula: C27H20ClNO2
MW: 425.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.9
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass425.1182566
Monoisotopic Mass425.1182566
Topological Polar Surface Area39.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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