2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-[2-(4-fluorophenyl)ethylamino]acetate
PubChem CID: 137652074
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| Compound Synonyms | CHEMBL4076120 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-[2-(4-fluorophenyl)ethylamino]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H32FNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHJDRPHGNZCWPX-RUZDIDTESA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -5.416 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.123 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-[2-(4-fluorophenyl)ethylamino]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.226 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.687553888888891 |
| Inchi | InChI=1S/C29H32FNO5/c1-6-28(2,3)22-14-19-13-20-15-25(34-23(20)16-24(19)35-27(22)33)29(4,5)36-26(32)17-31-12-11-18-7-9-21(30)10-8-18/h6-10,13-14,16,25,31H,1,11-12,15,17H2,2-5H3/t25-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)CNCCC4=CC=C(C=C4)F |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients