1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine
PubChem CID: 10447462
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| Compound Synonyms | CHEBI:70095, 1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine, SCHEMBL2432173, CHEMBL3338703, Q27138434, (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IODPUHWFWZSHCM-AIWOWGKTSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.243 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.995 |
| Compound Name | 1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8329121818181817 |
| Inchi | InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1+,8-4+ |
| Smiles | C1CCN(C1)C(=O)/C=C/C=C/CCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all