2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 44584224
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| Compound Synonyms | CHEMBL458053, BDBM50084041 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT99 |
| Xlogp | 5.1 |
| Molecular Formula | C21H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVTZAHKRSBADDO-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.284 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.427 |
| Compound Name | 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6110994000000005 |
| Inchi | InChI=1S/C21H20O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-12,22H,5H2,1-3H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)OC(=CC2=O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients