Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate

C₁₅H₁₉ClO₃CAS 154477-54-0282.76 g/mol

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Alkyl halide Ester Ketone

Properties

Molecular formula: C₁₅H₁₉ClO₃
Molar mass: 282.76 g/mol
Exact mass: 282.1023 Da
logP: 3.34Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Identifiers

CAS number

154477-54-0

SMILES

COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1

InChIKey

ULWORPZJUIFPIC-UHFFFAOYSA-N

InChI

InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3

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Names and synonyms

5 names

Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, methyl ester
2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropionic acid methyl ester
Methyl 2-[4-(4-chlorobutyryl)phenyl]-2-methylpropanoate
Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate
(4-(4-Chloro-1-oxobutyl)phenyl)-α,α-dimethylacetic acid methyl ester

Work with Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate

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

Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate76811-97-774 % similar 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone43076-61-563 % similar 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-856 % similar 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester154477-55-154 % similar Methyl 2-(4-bromophenyl)-2-methylpropanoate154825-97-551 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-650 % similar 4-Chloro-1-(4-fluorophenyl)-1-butanone3874-54-249 % similar 4-Chlorobutyrophenone939-52-649 % similar

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

Elsewhere

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