Phenylethyl 3-methylcaffeate

C₁₈H₁₈O₄CAS 71835-85-3298.34 g/mol

Open in Covalent MOL file

Alkene Ester Ether Phenol

Properties

Molecular formula: C₁₈H₁₈O₄
Molar mass: 298.34 g/mol
Exact mass: 298.1205 Da
logP: 3.20Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6
Double bonds: EE/Z, in SMILES order

Hazards

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

Identifiers

CAS number

71835-85-3

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O

InChIKey

CZQNYPBIOHVQQN-CSKARUKUSA-N

InChI

InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+

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Names and synonyms

1 names

Ferulic acid phenethyl ester

Work with Phenylethyl 3-methylcaffeate

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

Caffeic acid phenethyl ester104594-70-975 % similar Ethyl ferulate4046-02-070 % similar Coniferyl ferulate63644-62-269 % similar Methyl ferulate2309-07-165 % similar Phenethyl cinnamate103-53-760 % similar Curcumin458-37-759 % similar Dehydrozingerone1080-12-257 % similar Ferulic acid1135-24-657 % similar

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

Same formula

Dibenzyl succinate103-43-5 Diethyl 4,4'-biphenyldicarboxylate47230-38-6

Elsewhere

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