4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]-2-[3-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]phenol
PubChem CID: 5316907
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 55.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]-2-[3-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 10.0 |
| Molecular Formula | C36H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECWJTLAPIRAPJ-XVYDYJIPSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.599 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.022 |
| Compound Name | 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]-2-[3-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.545218400000001 |
| Inchi | InChI=1S/C36H30O4/c1-5-8-24-12-16-32-29(18-24)22(3)35(39-32)26-10-7-11-28(20-26)38-34-21-27(14-15-31(34)37)36-23(4)30-19-25(9-6-2)13-17-33(30)40-36/h5-21,37H,1-4H3/b8-5+,9-6+ |
| Smiles | C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC(=CC=C3)OC4=C(C=CC(=C4)C5=C(C6=C(O5)C=CC(=C6)/C=C/C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients