4-Benzyloxy-3,5-dimethylbenzoic acid

C16H16O3CAS 97888-80-7256.30 g/mol

Open in Covalent MOL file
OOHO
Carboxylic acidEther

Properties

Molecular formula
C16H16O3
Molar mass
256.30 g/mol
Exact mass
256.1099 Da
logP
3.58Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
97888-80-7
SMILES
Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1
InChIKey
JABUPJCJZZNUFK-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O3/c1-11-8-14(16(17)18)9-12(2)15(11)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)

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Names and synonyms

2 names
  • Benzoic acid, 3,5-dimethyl-4-(phenylmethoxy)-
  • 3,5-Dimethyl-4-(phenylmethoxy)benzoic acid

Work with 4-Benzyloxy-3,5-dimethylbenzoic 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

3,5-Bis(phenylmethoxy)benzoic acid28917-43-365 % similar 4-(Benzyloxy)benzoic acid1486-51-759 % similar 4-(Benzyloxy)-3,5-dimethylbenzaldehyde144896-51-556 % similar 4-(Benzyloxy)-3-methoxybenzoic acid1486-53-955 % similar 3-Benzyloxy-4-methoxybenzoic acid58452-00-955 % similar 4-Methoxy-3,5-dimethylbenzoic acid21553-46-855 % similar 3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid119736-16-252 % similar 2-(Benzyloxy)benzoic acid14389-86-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Bis(4-methoxyphenyl)ethanone120-44-5 1-(4-Benzyloxy-3-methoxyphenyl)ethanone1835-11-6 2,2-Dimethoxy-2-phenylacetophenone24650-42-8 Ethyl benzilate52182-15-7 Pterostilbene537-42-8 Ethyl 4-(phenylmethoxy)benzoate56441-55-5 4-Benzyloxy-3-ethoxybenzaldehyde60186-33-6 4-Benzyloxyphenylacetic acid methyl ester68641-16-7

Elsewhere

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