2',4'-Dihydroxy-2,3',6'-trimethoxychalcone
PubChem CID: 21636239
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| Compound Synonyms | 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone, 100079-39-8, (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)-, (E)- (9CI), 2-Propen-1-one,1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)-,(E)-, HY-N1664, LMPK12120330, AKOS022184776, DA-60029, FS-10061, F92948 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccccc6OC))))))))))))O))OC |
| Heavy Atom Count | 24.0 |
| 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 | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRKKMWPCJTZZRE-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.46 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.778 |
| Synonyms | 2',4'-dihydroxy-2,3',6'-trimethoxychalcone, 2',4-dihydroxy-4'-methoxy-5'-formylchalcone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| 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 |
| Esol | -4.0292832 |
| Inchi | InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+ |
| Smiles | COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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