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Olopatadine Impurity 47

CAT: 1299-RM-O162047-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O162047-01Size:10 mg
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CAS Number
113805-71-3
Synonyms
Methyl (Z) -11- (3- (dimethylamino) propylidene) -6,11-dihydrodibenzo[b, e]oxepine-2-carboxylate
Molecular Formula
C21H23NO3
Molecular Weight
337.42
Target Alternative Name
Olopatadine
Product Name Synonym
Methyl (Z) -11- (3- (dimethylamino) propylidene) -6,11-dihydrodibenzo[b, e]oxepine-2-carboxylate

Chemical Information

Methyl (Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo(b,e)oxepin-2-yl)acetate; (11Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid methyl ester
CAS Number113805-71-3
PubChem CID15749403
IUPAC Namemethyl (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
Molecular FormulaC21H23NO3
Molecular Weight337.4
XLogP4.1
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity488
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)OC
InChI
InChI=1S/C21H23NO3/c1-22(2)12-6-9-18-17-8-5-4-7-16(17)14-25-20-11-10-15(13-19(18)20)21(23)24-3/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9-
InChIKey
KJQAUBZLNSLENF-NVMNQCDNSA-N
Chemical Structure
2D Structure
2D structure of Methyl (Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo(b,e)oxepin-2-yl)acetate; (11Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid methyl ester
CAS: 113805-71-3
CID: 15749403
Formula: C21H23NO3
MW: 337.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass337.16779360
Monoisotopic Mass337.16779360
Topological Polar Surface Area38.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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