1-Methoxy-4-prop-2-enylbenzene
PubChem CID: 66957732
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL1230287 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Cinnamic acids and derivatives, Neolignans |
| Deep Smiles | COcccccc6))CC=C.C=CCcccccc6)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-prop-2-enylbenzene, 2-methyl-4-prop-2-enylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Inchi Key | MVMVVEIJWOKMLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | estragole (= methyl chavicol), methyl chavicol (=estragole) |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | 1-Methoxy-4-prop-2-enylbenzene, 2-methyl-4-prop-2-enylphenol |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/2C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9, 1-3-4-9-5-6-10(11)8(2)7-9/h3,5-8H,1,4H2,2H3, 3,5-7,11H,1,4H2,2H3 |
| Smiles | CC1=C(C=CC(=C1)CC=C)O.COC1=CC=C(C=C1)CC=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3), Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700944 - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703509