ethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
PubChem CID: 11451529
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPIFZBLUZMLYHZ-XYOKQWHBSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.711 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.041 |
| Compound Name | ethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.21197508888889 |
| Inchi | InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3/b12-8+ |
| Smiles | CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Formosana (Plant) Rel Props:Source_db:cmaup_ingredients