Vilanterol trifenatate

C₄₄H₄₉Cl₂NO₇CAS 503070-58-4774.78 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Ether Phenol Secondary amine

Properties

Molecular formula: C₄₄H₄₉Cl₂NO₇
Molar mass: 774.78 g/mol
Exact mass: 773.2886 Da
Melting point: 131.9–134.2 °C
logP: 8.71Crippen estimate
Polar surface area: 128.5 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 20
Stereocentres: Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers
H370 Causes damage to organs33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers
H411 Toxic to aquatic life with long lasting effects75% of notifiers
H413 May cause long lasting harmful effects to aquatic life16.7% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P302+P352, P308+P316, P318, P319, P321, P330, P332+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

503070-58-4

SMILES

O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O

InChIKey

KLOLZALDXGTNQE-JIDHJSLPSA-N

InChI

InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1

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Names and synonyms

4 names

Benzeneacetic acid, α,α-diphenyl-, compd. with (α1R)-α1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol (1:1)
4-[(R)-2-[[6-[2-(2,6-Dichlorobenzyloxy)ethoxy]hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol triphenylacetate
GW 642444M
Vilanterol triphenylacetate

Work with Vilanterol trifenatate

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.

Triphenylacetic acid595-91-5Free acid Vilanterol503068-34-6Free base

Similar compounds

Salmeterol89365-50-465 % similar Salmeterol xinafoate94749-08-357 % similar Levalbuterol tartrate661464-94-440 % similar Salbutamol18559-94-938 % similar (-)-Salbutamol34391-04-338 % similar Levalbuterol hydrochloride50293-90-837 % similar α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-837 % similar Salbutamol sulfate51022-70-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook