3-(3,4-Diethoxyphenyl)-7-ethoxychromen-4-one
PubChem CID: 12016832
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| Compound Synonyms | CHEMBL268502 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYGZSNBBBWDCLM-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.726 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.015 |
| Compound Name | 3-(3,4-Diethoxyphenyl)-7-ethoxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1726770153846156 |
| Inchi | InChI=1S/C21H22O5/c1-4-23-15-8-9-16-19(12-15)26-13-17(21(16)22)14-7-10-18(24-5-2)20(11-14)25-6-3/h7-13H,4-6H2,1-3H3 |
| Smiles | CCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OCC)OCC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all