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Olopatadine Impurity 18

CAT: 1299-RM-O162018-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O162018-01Size:10 mg
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CAS Number
728-97-2
Synonyms
2- ((p-tolyloxy) methyl) benzoic acid
Molecular Formula
C15H14O3
Molecular Weight
242.27
Target Alternative Name
Olopatadine
Product Name Synonym
2- ((p-tolyloxy) methyl) benzoic acid

Chemical Information

2-[(4-Methylphenoxy)methyl]benzoic acid
CAS Number728-97-2
PubChem CID3809662
IUPAC Name2-[(4-methylphenoxy)methyl]benzoic acid
Molecular FormulaC15H14O3
Molecular Weight242.27
XLogP3.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity269
SMILES
CC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H14O3/c1-11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey
WIXMNHDXMGVQOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(4-Methylphenoxy)methyl]benzoic acid
CAS: 728-97-2
CID: 3809662
Formula: C15H14O3
MW: 242.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.27
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass242.094294304
Monoisotopic Mass242.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity269
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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