Diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
PubChem CID: 629929
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| Compound Synonyms | 1539-44-2, diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate, Diethyl 2,6-dimethyl-4-phenyl-3,5-pyridinedicarboxylate, 3,5-Pyridinedicarboxylicacid, 2,6-dimethyl-4-phenyl-, 3,5-diethyl ester, 3,5-diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate, VQDKSJMDSZZJER-UHFFFAOYSA-N, MFCD00980182, SMR000185942, CBMicro_021036, Oprea1_647604, MLS000576557, CHEMBL1583690, diethyl 4-phenyl-2,6-dimethyl-3,5-pyridinedicarboxylate, SCHEMBL15976546, DTXSID60348071, HMS2459P20, CCG-8762, STK791068, AKOS001016678, NS-00072, BIM-0021095.P001, EU-0084963, G68496, AB00086266-01, SR-01000518835, SR-01000518835-1, Z56791253, 3,5-diethyl2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate, 2,6-dimethyl-4-phenyl-pyridine-3,5-dicarboxylic acid diethyl ester |
|---|---|
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, B2RXH2, P51151, Q16637, P00352, Q9F4F7, P10636, O15118, P15428, Q6W5P4, P10253, P04637, Q96QE3, P83916, P08659, P63092 |
| Iupac Name | diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT48, NPT537, NPT93, NPT94, NPT51, NPT538, NPT151, NPT1416, NPT60 |
| Xlogp | 3.7 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQDKSJMDSZZJER-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.258 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.666 |
| Compound Name | Diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| 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 | -4.1213560000000005 |
| Inchi | InChI=1S/C19H21NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3 |
| Smiles | CCOC(=O)C1=C(N=C(C(=C1C2=CC=CC=C2)C(=O)OCC)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Sikkimensis (Plant) Rel Props:Source_db:npass_chem_all