5-(Ethoxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carbaldehyde
PubChem CID: 145965569
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| Compound Synonyms | CHEMBL4213187 |
|---|---|
| Topological Polar Surface Area | 51.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(ethoxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C16H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBERZWMPUUFVHW-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 5-(Ethoxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 273.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7711583999999996 |
| Inchi | InChI=1S/C16H19NO3/c1-2-20-12-15-6-5-14(11-18)17(15)10-9-13-3-7-16(19)8-4-13/h3-8,11,19H,2,9-10,12H2,1H3 |
| Smiles | CCOCC1=CC=C(N1CCC2=CC=C(C=C2)O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients