chempirical

3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester

C12H14O4CAS 27834-99-7222.24 g/mol

Open in Covalent MOL file
OOOO
EsterEtherKetone

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
logP
1.83Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
27834-99-7
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)OC
InChIKey
FDPPVAYPZOORBP-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2/h4-7H,3,8H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Ethyl 3-(3-methoxyphenyl)-3-oxopropanoate

Work with 3-(3-Methoxy-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

3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester21575-91-767 % similar 3-(3-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester33166-77-767 % similar 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-967 % similar 3-(3-Chloro-phenyl)-3-oxo-propionic acid ethyl ester33167-21-467 % similar Ethyl benzoylacetate94-02-065 % similar 3′-Methoxypropiophenone37951-49-863 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-662 % similar Ethyl 3-methoxybenzeneacetate35553-92-561 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Isobutavan20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 tert-Butyl hydrogen phthalate33693-84-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook