4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID: 11079065
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| Compound Synonyms | CHEMBL478790 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVHABCOASJFMNA-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.667406318518518 |
| Inchi | InChI=1S/C21H18O6/c1-24-16-7-5-12(9-17(16)25-2)18-14-10-27-21(23)13(14)8-11-4-6-15(22)20(26-3)19(11)18/h4-9,22H,10H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients