2-Propen-1-one, 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (E)-
PubChem CID: 179543
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| Compound Synonyms | 2-Propen-1-one, 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (E)-, (2E)-1-(2,6-Dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-2-propen-1-one, 2',6'-dihydroxy-4',5'-dimethoxychalcone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6OC)))O))C=O)C=Ccccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | KVDNSLPRNTZIKF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2',6'-dihydroxy-4',5'-dimethoxychalcone |
| Esol Class | Soluble |
| Functional Groups | cC=CC(c)=O, cO, cOC |
| Compound Name | 2-Propen-1-one, 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (E)-, (2E)-1-(2,6-Dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-2-propen-1-one |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3 |
| Smiles | COC1=C(C(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Onychium Siliculosum (Plant) Rel Props:Reference:ISBN:9770972795006