4H-1-Benzopyran-4-one, 2-(3-furanyl)-
PubChem CID: 3913820
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| Compound Synonyms | 89002-85-7, 2-(Furan-3-yl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3-furanyl)-, DTXSID60397928, 3-furylchromone, Oprea1_193874, SCHEMBL13855896, DTXCID50348787 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=cccocc6cccc6)))))))ccocc5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(C2CCOC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(furan-3-yl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O3 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccoc2)oc2ccccc12 |
| Inchi Key | LGUHQIOUFDSZTE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4h-1-benzopyran-4-one |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | 4H-1-Benzopyran-4-one, 2-(3-furanyl)- |
| Exact Mass | 212.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.2 |
| 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/C13H8O3/c14-11-7-13(9-5-6-15-8-9)16-12-4-2-1-3-10(11)12/h1-8H |
| Smiles | C1=CC=C2C(=C1)C(=O)C=C(O2)C3=COC=C3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279