(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one
PubChem CID: 5319960
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | COccO)occ5cc/C=C/C=O)C))))cc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O4 |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Inchi Key | NGLQPPQDBIMYKL-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | murraxonin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, cO, cOC, coc |
| Compound Name | (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12O4/c1-8(14)3-4-9-5-6-11-10(7-9)12(16-2)13(15)17-11/h3-7,15H,1-2H3/b4-3+ |
| Smiles | CC(=O)/C=C/C1=CC2=C(C=C1)OC(=C2OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138