(E)-1-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID: 11514809
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUIVKXVMMSFHFP-VOTSOKGWSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.46 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.914 |
| Compound Name | (E)-1-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8540799714285714 |
| Inchi | InChI=1S/C16H21NO4/c1-19-13-11-15(21-3)14(20-2)10-12(13)6-7-16(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+ |
| Smiles | COC1=CC(=C(C=C1/C=C/C(=O)N2CCCC2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients