Ethyl 4-bromo-3-phenylbut-2-enoate
PubChem CID: 54310401
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | BrCC=CC=O)OCC)))))cccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-bromo-3-phenylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13BrO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SKLYBXIFWOUBAD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ethyl 4-bromo-3-phenylbut-2-enoate |
| Esol Class | Soluble |
| Functional Groups | CBr, cC(C)=CC(=O)OC |
| Compound Name | Ethyl 4-bromo-3-phenylbut-2-enoate |
| Exact Mass | 268.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.01 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 269.13 |
| 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/C12H13BrO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3 |
| Smiles | CCOC(=O)C=C(CBr)C1=CC=CC=C1 |
| 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 Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616