[(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] acetate
PubChem CID: 21678588
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| Compound Synonyms | CHEMBL4089698 |
|---|---|
| Topological Polar Surface Area | 77.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H33NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBDCCCXWGUCCCA-XDJHFCHBSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.708 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.482 |
| Compound Name | [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.236 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 451.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.273081509090911 |
| Inchi | InChI=1S/C27H33NO5/c1-19(24(32-20(2)29)18-25-27(3,4)33-25)15-17-31-23-12-10-21(11-13-23)14-16-28-26(30)22-8-6-5-7-9-22/h5-13,15,24-25H,14,16-18H2,1-4H3,(H,28,30)/b19-15+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC3C(O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients