3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl benzoate
PubChem CID: 44577199
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| Compound Synonyms | CHEMBL469154 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHOCRIAOIUVTRF-UHFFFAOYSA-N |
| Fcsp3 | 0.1923076923076923 |
| Logs | -6.776 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.341 |
| Compound Name | 3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.208652200000002 |
| Inchi | InChI=1S/C26H22O6/c1-28-24-13-17(6-5-11-29-26(27)18-7-3-2-4-8-18)12-20-15-22(32-25(20)24)19-9-10-21-23(14-19)31-16-30-21/h2-4,7-10,12-15H,5-6,11,16H2,1H3 |
| Smiles | COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all