4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one
PubChem CID: 44365806
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL149056 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKHANCMHYATJMZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -6.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.706 |
| Compound Name | 4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.928807118518519 |
| Inchi | InChI=1S/C21H16O6/c1-23-16-6-12-7-19-21(14(22)9-25-19)20(13(12)8-17(16)24-2)11-3-4-15-18(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3 |
| Smiles | COC1=CC2=CC3=C(C(=O)CO3)C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients