(E)-1-[3-ethoxy-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 118729167
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3402550, BDBM50069689 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[3-ethoxy-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTFSPOOVZVACDU-XYOKQWHBSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.677 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.835 |
| Compound Name | (E)-1-[3-ethoxy-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.107627896551725 |
| Inchi | InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3/b12-8+ |
| Smiles | CCOC1C(OC2=C(C=CC(=C12)OC)C(=O)/C=C/C3=CC=C(C=C3)O)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients