1-[2,6-Bis(2-phenylethyl)-5-(3-phenylpropanoyl)pyridin-3-yl]-3-phenylpropan-1-one
PubChem CID: 102163190
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)pyridin-3-yl]-3-phenylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C39H37NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBTOVLLQCAVBSN-UHFFFAOYSA-N |
| Fcsp3 | 0.2051282051282051 |
| Logs | -6.589 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.385 |
| Compound Name | 1-[2,6-Bis(2-phenylethyl)-5-(3-phenylpropanoyl)pyridin-3-yl]-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 551.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 551.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 551.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.220297428571431 |
| Inchi | InChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2 |
| Smiles | C1=CC=C(C=C1)CCC2=C(C=C(C(=N2)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4)C(=O)CCC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients