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Olopatadine Impurity 12

CAT: 1299-RM-O162012-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O162012-01Size:10 mg
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CAS Number
55689-64-0
Synonyms
Methyl 2- (11-oxo-6,11-dihydrodibenzo[b, e]oxepin-2-yl) acetate
Molecular Formula
C17H14O4
Molecular Weight
282.29
Target Alternative Name
Olopatadine
Product Name Synonym
Methyl 2- (11-oxo-6,11-dihydrodibenzo[b, e]oxepin-2-yl) acetate

Chemical Information

Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
CAS Number55689-64-0
PubChem CID10333952
IUPAC Namemethyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
Molecular FormulaC17H14O4
Molecular Weight282.29
XLogP2.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity406
SMILES
COC(=O)CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14O4/c1-20-16(18)9-11-6-7-15-14(8-11)17(19)13-5-3-2-4-12(13)10-21-15/h2-8H,9-10H2,1H3
InChIKey
XHRCNWPQPFZGPK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
CAS: 55689-64-0
CID: 10333952
Formula: C17H14O4
MW: 282.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.29
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass282.08920892
Monoisotopic Mass282.08920892
Topological Polar Surface Area52.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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