Chemical : (2R)-Octan-2-yl 4-(benzyloxy)-3-fluorobenzoate
Casrn : 239803-43-1 |
MolName : (2R)-Octan-2-yl 4-(benzyloxy)-3-fluorobenzoate |
MolecularFormula : C22H27O3F |
Smiles : CCCCCC[C@@H](C)OC(c(cc1)cc(F)c1OCc1ccccc1)=O |
InChI : InChI=1S/C22H27FO3/c1-3-4-5-7-10-17(2)26-22(24)19-13-14-21(20(23)15-19)25-16-18-11-8-6-9-12-18/h6,8-9,11-15,17H,3-5,7,10,16H2,1-2H3/t17-/m1/s1 |
InChIK : PMXLNECEWUKWJO-QGZVFWFLSA-N |
CanonicalSyTyLFy : 921b1b6a45278337 |
TotalMolweight : 358.451 |
Molweight : 358.451 |
MonoisotopicMass : 358.194423 |
CLogP : 6.0591 |
CLogS : -5.44 |
H Acceptors : 3 |
TotalSurfaceArea : 296.7 |
Relative PSA : 0.11136 |
PolarSurfaceArea : 35.53 |
Druglikeness : -18.194 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.73077 |
Molecula Flexibility : 0.42296 |
Molecular Complexity : 0.72855 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |