Ethyl 2,3-dibromo-3-phenylpropanoate
PubChem CID: 225735
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| Compound Synonyms | Ethyl 2,3-dibromo-3-phenylpropanoate, 5464-70-0, Ethyl 2,3-Dibromo-3-phenylpropionate, DTXSID70280094, MFCD00017860, SCHEMBL6579990, CHEMBL2252070, DTXCID70231248, .alpha.,.beta.-Dibromo-.beta.-phenylpropionic acid ethyl ester, NSC15440, NSC68516, NSC-15440, NSC-68516, AKOS024319302, GS-5463, Ethyl 2,3-dibromo-3-phenylpropanoate #, CS-0206377, H10565 |
|---|---|
| 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 |
| Deep Smiles | CCOC=O)CCcccccc6))))))Br))Br |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2,3-dibromo-3-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12Br2O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CCYOCUPSKJUNMD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ethyl 23-dibromo-3-phenylpropanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CBr, COC(C)=O |
| Compound Name | Ethyl 2,3-dibromo-3-phenylpropanoate |
| Exact Mass | 335.918 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.92 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 336.02 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
| Smiles | CCOC(=O)C(C(C1=CC=CC=C1)Br)Br |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11817079