4-Hydroxy-2-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
PubChem CID: 25135578
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL491821 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWTSBJAZSUSNIF-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.566 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.892 |
| Compound Name | 4-Hydroxy-2-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.126097800000001 |
| Inchi | InChI=1S/C21H24O4/c1-14(2)9-12-17-18(22)13-16(19(21(23)24)20(17)25-3)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) |
| Smiles | CC(=CCC1=C(C=C(C(=C1OC)C(=O)O)CCC2=CC=CC=C2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all