4'-Methoxymagndialdehyde
PubChem CID: 23634517
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| Compound Synonyms | 4'-Methoxymagndialdehyde, 4'-methoxymagndialedehyde, CHEMBL399469, (E)-3-[4-hydroxy-3-[4-methoxy-3-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enal |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-[4-methoxy-3-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGLPNRNIJGIQJU-ZUVMSYQZSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.128 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.01 |
| Compound Name | 4'-Methoxymagndialdehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.59395155652174 |
| Inchi | InChI=1S/C19H16O4/c1-23-19-9-7-15(13-16(19)5-3-11-21)17-12-14(4-2-10-20)6-8-18(17)22/h2-13,22H,1H3/b4-2+,5-3+ |
| Smiles | COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)/C=C/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all