chempirical

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

C16H21ClO3CAS 76811-97-7296.79 g/mol

Open in Covalent MOL file
OOOCl
Alkyl halideEsterKetone

Properties

Molecular formula
C16H21ClO3
Molar mass
296.79 g/mol
Exact mass
296.1179 Da
logP
3.73Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
7

Identifiers

CAS number
76811-97-7
SMILES
CCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIKey
NQQITLVKOMJPDY-UHFFFAOYSA-N
InChI
InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3

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Names and synonyms

2 names
  • Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, ethyl ester
  • Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate

Work with Ethyl 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

Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate154477-54-074 % similar 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone43076-61-560 % similar Ethyl 2-phenylisobutyrate2901-13-556 % similar 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-850 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-648 % similar 4-Chloro-1-(4-fluorophenyl)-1-butanone3874-54-247 % similar 4-Chlorobutyrophenone939-52-647 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-844 % similar

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

Elsewhere

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