chempirical

Vilanterol trifenatate

C44H49Cl2NO7CAS 503070-58-4774.78 g/mol

Open in Covalent MOL file
OOHHOHOHNOOClClHO
AlcoholAryl halideCarboxylic acidEtherPhenolSecondary 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 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
20
Stereocentres
Rin SMILES atom order

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

Similar compounds

Vilanterol503068-34-679 % similar 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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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