N-[2-[4-[(E)-3-(4-hydroxy-5,5-dimethyloxolan-2-yl)but-2-enoxy]phenyl]ethyl]benzamide
PubChem CID: 132501015
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| Compound Synonyms | CHEMBL4097423 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-[4-[(E)-3-(4-hydroxy-5,5-dimethyloxolan-2-yl)but-2-enoxy]phenyl]ethyl]benzamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKAVTBPLBCQDSH-NBVRZTHBSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.34 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.328 |
| Compound Name | N-[2-[4-[(E)-3-(4-hydroxy-5,5-dimethyloxolan-2-yl)but-2-enoxy]phenyl]ethyl]benzamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 409.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.225 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.944261200000001 |
| Inchi | InChI=1S/C25H31NO4/c1-18(22-17-23(27)25(2,3)30-22)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C3CC(C(O3)(C)C)O |
| 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