3-(3,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester

C₁₃H₁₆O₅CAS 4687-37-0252.27 g/mol

Open in Covalent MOL file

Ester Ether Ketone

Properties

Molecular formula: C₁₃H₁₆O₅
Molar mass: 252.27 g/mol
Exact mass: 252.0998 Da
logP: 1.84Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

4687-37-0

SMILES

CCOC(=O)CC(=O)C1=CC(=C(C=C1)OC)OC

InChIKey

BHSYONGONOKNAI-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O5/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3/h5-7H,4,8H2,1-3H3

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Names and synonyms

1 names

Ethyl 3,4-dimethoxybenzoylacetate

Work with 3-(3,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl 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

Ethyl (3,4,5-trimethoxybenzoyl)acetate3044-56-273 % similar Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-371 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-668 % similar 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-766 % similar Propioveratrone1835-04-763 % similar Ethyl 3,4-dimethoxybenzeneacetate18066-68-760 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-360 % similar Ethyl benzoylacetate94-02-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Trinexapac-ethyl95266-40-3 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid99469-99-5

Elsewhere

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