3-(2,5-Dimethoxyphenyl)-1-propene
PubChem CID: 92534
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| Compound Synonyms | 19754-22-4, 3-(2,5-DIMETHOXYPHENYL)-1-PROPENE, 1,4-dimethoxy-2-prop-2-enylbenzene, 2-Allyl-1,4-dimethoxybenzene, 1,4-dimethoxy-2-(prop-2-en-1-yl)benzene, Benzene, 1,4-dimethoxy-2-(2-propen-1-yl)-, 56795-77-8, Benzene, 1,4-dimethoxy-2-(2-propenyl)-, MFCD09801179, Benzene, 1,4-dimethoxy-2-propenyl-, BRN 3239297, 1,4-Dimethoxy-2-propenylbenzene, AI3-19330, AI3-21984, Benzene, 1,4-dimethoxy-2-(1-propenyl)-, SCHEMBL2848289, CHEMBL2271177, DTXSID10941511, CHEBI:167412, FRYMRMPLKQWKEP-UHFFFAOYSA-N, BDBM234357, 2-Allyl-1,4-dimethoxybenzene (4a), AKOS006328186, 4-06-00-06323 (Beilstein Handbook Reference) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccOC))ccc6OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethoxy-2-prop-2-enylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FRYMRMPLKQWKEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,4-dimethoxy-2-allylbenzene, 2-allyl-1,4-dimethoxybenzene |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC |
| Compound Name | 3-(2,5-Dimethoxyphenyl)-1-propene |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| 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/C11H14O2/c1-4-5-9-8-10(12-2)6-7-11(9)13-3/h4,6-8H,1,5H2,2-3H3 |
| Smiles | COC1=CC(=C(C=C1)OC)CC=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1587316 - 2. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536