2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-[2-(4-fluorophenyl)ethyl]carbamate
PubChem CID: 137643143
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| Compound Synonyms | CHEMBL4086097 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| 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 N-[2-(4-fluorophenyl)ethyl]carbamate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C28H30FNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUWDZHCEFLMNIK-XMMPIXPASA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.507 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.143 |
| 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 N-[2-(4-fluorophenyl)ethyl]carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.211 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 479.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.113683314285716 |
| Inchi | InChI=1S/C28H30FNO5/c1-6-27(2,3)21-14-18-13-19-15-24(33-22(19)16-23(18)34-25(21)31)28(4,5)35-26(32)30-12-11-17-7-9-20(29)10-8-17/h6-10,13-14,16,24H,1,11-12,15H2,2-5H3,(H,30,32)/t24-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)NCCC4=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