Phenylethyl 3-methylcaffeate
PubChem CID: 5284444
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| Compound Synonyms | Phenethyl Ferulate, Phenylethyl 3-methylcaffeate, 71835-85-3, Caffeic Acid 3-Methyl Phenethyl Ester, Phenyethyl 3-methylcaffeate, Phenylethyl-3-methylcaffeate, 2-Phenylethyl 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, CHEMBL442022, 2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, NSC666255, B49B43355J, NSC-666255, NSC-671193, 2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester, phenethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 132335-98-9, CCRIS 7791, 2-Phenylethyl Ferulate, Ferulic Acid Phenethyl Ester, phenylethyl ferulate, beta-Phenethyl ferulate, phenethyl-trans-ferulate, DTXSID8021143, SCHEMBL14259660, UNII-B49B43355J, 2-phenylethyl (2E)-3-[4-hydroxy-3-(methyloxy)phenyl]prop-2-enoate, BDBM50029216, MFCD18385026, NSC671193, 3-methylcaffeic acid phenylethyl ester, AKOS015966757, AKOS040760769, CS-W009964, HY-W009248, DA-56791, MS-24287, .beta.-Phenylethyl 4-hydroxy-3-methoxycinnamate, Phenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, Q27464606, phenethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate, 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid phenethyl ester, (E)-3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid phenethyl ester, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester, (2E)- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, P02766 |
| Iupac Name | 2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT77 |
| Xlogp | 3.8 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZQNYPBIOHVQQN-CSKARUKUSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.125 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.92 |
| Compound Name | Phenylethyl 3-methylcaffeate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.019031963636364 |
| 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+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all