3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid

C₁₃H₁₆O₅CAS 99469-99-5252.27 g/mol

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Carboxylic acid Ester Ether

Properties

Molecular formula: C₁₃H₁₆O₅
Molar mass: 252.27 g/mol
Exact mass: 252.0998 Da
logP: 1.89Crippen estimate
Polar surface area: 72.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6

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)

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Names and synonyms

4 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

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 2,3-Dihydro-5-benzofuranacetic acid69999-16-248 % similar

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

Same formula

Trinexapac-ethyl95266-40-3

Elsewhere

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