2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester

C₃₃H₃₉NO₄CAS 154477-55-1513.68 g/mol

Open in Covalent MOL file

Alcohol Ester Ketone Tertiary amine

Properties

Molecular formula: C₃₃H₃₉NO₄
Molar mass: 513.68 g/mol
Exact mass: 513.2879 Da
logP: 5.75Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 10

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H360 May damage fertility or the unborn child33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

154477-55-1

SMILES

COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

InChIKey

PGQMZSGBFIPEKX-UHFFFAOYSA-N

InChI

InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3

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Names and synonyms

4 names

Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl-, methyl ester
Methyl 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylphenylacetate
Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetate
4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetic acid methyl ester

Work with 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester

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

Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate154477-54-054 % similar Fexofenadine83799-24-054 % similar Fexofenadine hydrochloride153439-40-851 % similar Ebastine90729-43-449 % similar Terfenadine50679-08-846 % similar Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-643 % similar Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-042 % similar Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate76811-97-741 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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