4-O-Benzyl-caffeic Acid Methyl Ester
PubChem CID: 71313841
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| Compound Synonyms | 4-O-Benzyl-caffeic Acid Methyl Ester, 948827-72-3, methyl (E)-3-(3-hydroxy-4-phenylmethoxyphenyl)prop-2-enoate, 3-(4-Benzyloxy-4-hydroxyphenyl)-2-propenoic Acid Methyl Ester, 3-[3-Hydroxy-4-(phenylmethoxy)phenyl]-2-propenoic Acid Methyl Ester, Methyl 3-(4-(benzyloxy)-3-hydroxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-(3-hydroxy-4-phenylmethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQARPTKBUIEURR-CSKARUKUSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.205 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.709 |
| Compound Name | 4-O-Benzyl-caffeic Acid Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7148853428571424 |
| Inchi | InChI=1S/C17H16O4/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ |
| Smiles | COC(=O)/C=C/C1=CC(=C(C=C1)OCC2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients