(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-N-ethyl-6-hydroxyhepta-2,4-dienamide
PubChem CID: 72196849
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| Compound Synonyms | CHEMBL4176896 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-N-ethyl-6-hydroxyhepta-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAJXBWHLLVMCFS-OBUCXMDBSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -1.856 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.476 |
| Compound Name | (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-N-ethyl-6-hydroxyhepta-2,4-dienamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 305.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9317369818181813 |
| Inchi | InChI=1S/C17H23NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,19H,4,11H2,1-3H3,(H,18,20)/b7-5+,8-6+/t14-/m0/s1 |
| Smiles | CCNC(=O)/C=C/C=C/[C@@H](CC1=CC(=C(C=C1)OC)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paeonia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients