5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one
PubChem CID: 14033978
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| Compound Synonyms | CDA72718, LMPK12140179, 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one, 75672-55-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccOC))ccc6CC=CC)C)))))OCCC6=O)))cccccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | JYESOAFLKFHYHP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | candidone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cOC |
| Compound Name | 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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