7-[4-(3-Methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
PubChem CID: 15736246
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCOcccccc6))ccoccc6=O))cccc6OCO5)))))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C1CCC1OCOC12 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[4-(3-methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCO3 |
| Inchi Key | KDAFLQGRKPXBKJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | auricularin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, c=O, cOC, coc |
| Compound Name | 7-[4-(3-Methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| 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/C21H18O5/c1-13(2)9-10-23-15-5-3-14(4-6-15)17-11-24-20-16(19(17)22)7-8-18-21(20)26-12-25-18/h3-9,11H,10,12H2,1-2H3 |
| Smiles | CC(=CCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC4=C3OCO4)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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