Chemical : (2,4-Dimethoxyphenyl)[3-(4-methoxyphenyl)oxiran-2-yl]methanone
Casrn : 40321-75-3 |
MolName : (2,4-Dimethoxyphenyl)[3-(4-methoxyphenyl)oxiran-2-yl]methanone |
MolecularFormula : C18H18O5 |
Smiles : COc1ccc(C2OC2C(c(ccc(OC)c2)c2OC)=O)cc1 |
InChI : InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)17-18(23-17)16(19)14-9-8-13(21-2)10-15(14)22-3/h4-10,17-18H,1-3H3 |
InChIK : BSHNLEXPJPHWIR-UHFFFAOYSA-N |
CanonicalSyTyLFy : dc2cfdebf4845a30 |
TotalMolweight : 314.336 |
Molweight : 314.336 |
MonoisotopicMass : 314.115425 |
CLogP : 2.0465 |
CLogS : -3.293 |
H Acceptors : 5 |
TotalSurfaceArea : 246.7 |
Relative PSA : 0.24601 |
PolarSurfaceArea : 57.29 |
Druglikeness : 0.33148 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.65217 |
Molecula Flexibility : 0.48128 |
Molecular Complexity : 0.78589 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |