2-(4-Methylpent-3-en-1-yl)-1,4-dihydroanthracene-9,10-dione
PubChem CID: 18314639
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| Compound Synonyms | 71307-98-7, 2-(4-Methylpent-3-en-1-yl)anthracene-9,10(1H,4H)-dione, CHEMBL52618, SCHEMBL6061199, DTXSID90592722, 2-(4-Methylpent-3-en-1-yl)-1,4-dihydroanthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCCC=CCC=CC6)C=O)ccC6=O))cccc6)))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylpent-3-enyl)-1,4-dihydroanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O2 |
| Scaffold Graph Node Bond Level | O=C1C2=C(CC=CC2)C(=O)c2ccccc21 |
| Inchi Key | PIABOMSCKRXHJL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(4-methyl-pent-3-enyl)-anthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, CC=C(C)C |
| Compound Name | 2-(4-Methylpent-3-en-1-yl)-1,4-dihydroanthracene-9,10-dione |
| Exact Mass | 292.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10H,5,7,11-12H2,1-2H3 |
| Smiles | CC(=CCCC1=CCC2=C(C1)C(=O)C3=CC=CC=C3C2=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279