chempirical

Methyl 4-methoxy-β-oxobenzenepropanoate

C11H12O4CAS 22027-50-5208.21 g/mol

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EsterEtherKetone

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Boiling point
147 °C (at 2.5 Torr)
logP
1.44Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
22027-50-5
SMILES
COC(=O)CC(=O)c1ccc(OC)cc1
InChIKey
VXXOASOINNOPGR-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3

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Names and synonyms

10 names
  • Benzenepropanoic acid, 4-methoxy-β-oxo-, methyl ester
  • Acetic acid, p-anisoyl-, methyl ester
  • Methyl 3-(4-methoxyphenyl)-3-oxopropionate
  • Methyl (4-methoxybenzoyl)acetate
  • (4-Methoxybenzoyl)acetic acid methyl ester
  • 3-Oxo-3-(4-methoxyphenyl)propionic acid methyl ester
  • 3-(4-Methoxyphenyl)-3-oxopropanoic acid methyl ester
  • Methyl 3-(4-methoxyphenyl)-3-oxopropanoate
  • Methyl 3-oxo-3-(4-methoxyphenyl)propanoate
  • 3-(4-Methoxyphenyl)-3-oxo-propionic acid methyl ester

Work with Methyl 4-methoxy-β-oxobenzenepropanoate

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-methoxyphenyl)-3-oxopropanoate2881-83-670 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-367 % similar 1-(4-Methoxyphenyl)-1-propanone121-97-160 % similar Avobenzone70356-09-159 % similar 1,2-Bis(4-methoxyphenyl)ethanone120-44-558 % similar 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-858 % similar Methyl 4-methoxybenzeneacetate23786-14-358 % similar 4-Methoxyphenacyl bromide2632-13-558 % similar

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

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8 Methyl ferulate2309-07-1 3′,4′-Dimethoxycinnamic acid2316-26-9

Elsewhere

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