2-Ethoxy-1-methoxy-4-(1-propenyl)benzene
PubChem CID: 131752661
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| Compound Synonyms | 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, Isochavibetol ethyl ether, CHEBI:179902, 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, 9CI, 2-ethoxy-1-methoxy-4-[(Z)-prop-1-enyl]benzene |
|---|---|
| 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 | CCOccc/C=CC)))ccc6OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenol ethers |
| Description | Isolated from the roots of Trifolium pratense (red clover). 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethoxy-1-methoxy-4-[(Z)-prop-1-enyl]benzene |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MEZOHEWMHLQBII-XQRVVYSFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, 9CI, Isochavibetol ethyl ether, 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, 9ci, isochavibetol ethyl ether |
| Esol Class | Soluble |
| Functional Groups | c/C=CC, cOC |
| Compound Name | 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene |
| Kingdom | Organic compounds |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4- |
| Smiles | CCOC1=C(C=CC(=C1)/C=C\C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042084