[2-Hydroxy-3-(1-phenylethylideneamino)propyl] 2-benzamido-3-phenylpropanoate
PubChem CID: 5322020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-(1-phenylethylideneamino)propyl] 2-benzamido-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H28N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKOLPGPCLASMMB-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.222 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.578 |
| Compound Name | [2-Hydroxy-3-(1-phenylethylideneamino)propyl] 2-benzamido-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.115028563636364 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(22-13-7-3-8-14-22)28-18-24(30)19-33-27(32)25(17-21-11-5-2-6-12-21)29-26(31)23-15-9-4-10-16-23/h2-16,24-25,30H,17-19H2,1H3,(H,29,31) |
| Smiles | CC(=NCC(COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)C3=CC=CC=C3 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients