2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione
PubChem CID: 364109
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| Compound Synonyms | Dehydroiso-alpha-lapachone, NSC629754, 51920-95-7, 2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione, Dehydro iso-.alpha.-lapachone, CHEMBL221630, DTXSID10966244, NSC-629754, NCI60_009666, 2-isopropenyl-2,3-dihydrobenzo[f]benzofuran-4,9-dione, 2,3-dihydro-2-(1-methyl-ethenyl)naphtho[2,3-b ]furan-4,9-dione, 2-(prop-1-en-2-yl)-2,3-dihydronaphtho[2,3-b]furan-4,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=C)CCC=CO5)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C1C2=C(OCC2)C(=O)c2ccccc21 |
| Inchi Key | ZDMOREUAQLXRCQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dehydroiso-alpha-lapachone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, O=C1ccC(=O)C2=C1CCO2 |
| Compound Name | 2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| 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/C15H12O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-6,12H,1,7H2,2H3 |
| Smiles | CC(=C)C1CC2=C(O1)C(=O)C3=CC=CC=C3C2=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
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