Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
PubChem CID: 91703257
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| Compound Synonyms | isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate, CHEBI:87776, TZKVLZPGKZHHNX-UHFFFAOYSA-N, Q27159922, 2,6-Pyridinedicarboxylic acid, isobutyl phenethyl ester, 2-methylpropyl 2-phenylethyl pyridine-2,6-dicarboxylate |
|---|---|
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-O-(2-methylpropyl) 2-O-(2-phenylethyl) pyridine-2,6-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZKVLZPGKZHHNX-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.487055999999999 |
| Inchi | InChI=1S/C19H21NO4/c1-14(2)13-24-19(22)17-10-6-9-16(20-17)18(21)23-12-11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3 |
| Smiles | CC(C)COC(=O)C1=CC=CC(=N1)C(=O)OCCC2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients