4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-
PubChem CID: 5319482
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| Compound Synonyms | 84294-89-3, 4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-, 6-Methoxy-2-phenethyl-4H-chromen-4-one, 6-Methoxy-2-(2-phenylethyl)chromone, 6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE, CHEMBL4453254, 6-methoxy-2-(2-phenylethyl)-4H-chromen-4-one, 6-Methoxy-2-(2-phenylethyl) chromone, DTXSID40415755, JOYYVGVYUHRBAE-UHFFFAOYSA-N, BDBM50508712, HY-N12285, 6-METHOXY-2-PHENETHYLCHROMONE, DA-49939, CS-0897290, Q63409123 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-2-(2-phenylethyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT99 |
| Xlogp | 4.5 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOYYVGVYUHRBAE-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.223 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.483 |
| Compound Name | 4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7363121238095234 |
| Inchi | InChI=1S/C18H16O3/c1-20-14-9-10-18-16(11-14)17(19)12-15(21-18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Galeola Faberi (Plant) Rel Props:Source_db:cmaup_ingredients