3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid

C13H16O5CAS 99469-99-5252.27 g/mol

Open in Covalent MOL file
OOOOHO
Carboxylic acidEsterEther

Properties

Molecular formula
C13H16O5
Molar mass
252.27 g/mol
Exact mass
252.0998 Da
logP
1.89Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
6

Hazards

Danger
Corrosive (GHS05)

Harmonised EU classification (CLP Annex VI, index 607-581-00-5), via PubChem.

Precautionary statements

P264+P265, P280, P305+P354+P338, P317

Identifiers

CAS number
99469-99-5
SMILES
CCOC(=O)c1ccc(CC(=O)O)cc1OCC
InChIKey
OTGSESBEJUHCES-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 3-ethoxy-4-(ethoxycarbonyl)-
  • [3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid
  • Ethyl 4-carboxymethyl-2-ethoxybenzoate
  • 2-[3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid
  • 3-Ethoxy-4-ethoxycarbonylphenylacetic acid

Work with 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid

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

3,4-Diethoxybenzeneacetic acid38464-04-969 % similar 3-Ethoxy-4-hydroxybenzeneacetic acid80018-50-464 % similar 4-Ethoxy-3-methoxybenzeneacetic acid120-13-863 % similar 4-Ethoxybenzeneacetic acid4919-33-955 % similar Ethyl 2-ethoxybenzoate6290-24-055 % similar 1,3-Benzodioxole-5-acetic acid2861-28-151 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-350 % similar 2-Ethoxyphenylacetic acid70289-12-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(3,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester4687-37-0 Trinexapac-ethyl95266-40-3

Elsewhere

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