(E)-N-[(E,2R)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-enyl]-3-phenylprop-2-enamide
PubChem CID: 44559210
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| Compound Synonyms | CHEMBL469834 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-N-[(E,2R)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-enyl]-3-phenylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H27NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMILGQDSXRGLMA-YDSPNMOESA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.386 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.823 |
| Compound Name | (E)-N-[(E,2R)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-enyl]-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 441.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.4051037636363635 |
| Inchi | InChI=1S/C28H27NO4/c1-32-26-17-15-23(19-27(26)33-2)24(25(30)16-13-21-9-5-3-6-10-21)20-29-28(31)18-14-22-11-7-4-8-12-22/h3-19,24H,20H2,1-2H3,(H,29,31)/b16-13+,18-14+/t24-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](CNC(=O)/C=C/C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:npass_chem_all