Olopatadine

C₂₁H₂₃NO₃CAS 113806-05-6337.42 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₁H₂₃NO₃
Molar mass: 337.42 g/mol
Exact mass: 337.1678 Da
Melting point: 248 °C
logP: 3.59Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H400 Very toxic to aquatic life100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P273, P280, P301+P316, P318, P321, P330, P391, P405, P501

Identifiers

CAS number

113806-05-6

SMILES

CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21

InChIKey

JBIMVDZLSHOPLA-LSCVHKIXSA-N

InChI

InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-
Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)-
(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid

Work with Olopatadine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Olopatadine hydrochloride140462-76-6Salt

Similar compounds

Isoxepac55453-87-763 % similar Doxepin hydrochloride1229-29-461 % similar Amitriptyline50-48-649 % similar Amitriptyline hydrochloride549-18-847 % similar 4-(Benzyloxy)-3-bromophenylacetic acid5884-48-043 % similar 2-(Benzyloxy)phenylacetic acid22047-88-740 % similar 3,4-Diethoxybenzeneacetic acid38464-04-940 % similar 2,3-Dihydro-5-benzofuranacetic acid69999-16-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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