Vitrofolal A
PubChem CID: 21592421
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| Compound Synonyms | vitrofolal A, CHEMBL479112, 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde, 261903-75-7 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBFBBRQOIORQJM-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Vitrofolal A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4880258 |
| Inchi | InChI=1S/C20H18O5/c1-23-17-7-5-13(10-18(17)24-2)15-9-12(11-21)8-14-4-6-16(22)20(25-3)19(14)15/h4-11,22H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=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