Coniferyl ferulate
PubChem CID: 6441913
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| Compound Synonyms | Coniferyl ferulate, 63644-62-2, UNII-3SK9G87Y9Q, 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 3SK9G87Y9Q, [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL3823769, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester, coniferylferulate, 2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER, SCHEMBL10054940, PGLIMMMHQDNVRS-YZQQHVNFSA-N, HY-N1916, BDBM50185689, AKOS016004107, FC74014, AC-33984, MS-25579, CS-0018227, C17855, F17655, Q27257982 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08581 |
| Iupac Name | [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGLIMMMHQDNVRS-YZQQHVNFSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.93 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.054 |
| Compound Name | Coniferyl ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.112157261538462 |
| Inchi | InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
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