1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)-
PubChem CID: 177099
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| Compound Synonyms | 19937-86-1, Crocatone, Radiatinol methyl ether, 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one, 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)-, latifolone, 1-(7-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one, DTXSID10173714, 1-(7-Methoxybenzo[d][1,3]dioxol-5-yl)propan-1-one, 3,4-Dioxymethylene-5-methoxy-1-(1-oxopropyl)benzene, SCHEMBL5743163, DTXCID2096205, CHEBI:229001, STL433245, AKOS016347670, FS-7856, CS-0357911, 3'-methoxy-4',5'-methylenedioxypropiophenone, Q67879984 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCC=O)cccOC))ccc6)OCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQZAATPWXSLYBI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.166 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.159 |
| Synonyms | crocatone |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cOC |
| Compound Name | 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| 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 |
| Esol | -2.4007205999999996 |
| Inchi | InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5H,3,6H2,1-2H3 |
| Smiles | CCC(=O)C1=CC2=C(C(=C1)OC)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Ferula Borealis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all