Chemical : (2,4-Di-tert-butylphenyl)(phenyl)methanone
Casrn : 111959-99-0 |
MolName : (2,4-Di-tert-butylphenyl)(phenyl)methanone |
MolecularFormula : C21H26O |
Smiles : CC(C)(C)c(cc1)cc(C(C)(C)C)c1C(c1ccccc1)=O |
InChI : InChI=1S/C21H26O/c1-20(2,3)16-12-13-17(18(14-16)21(4,5)6)19(22)15-10-8-7-9-11-15/h7-14H,1-6H3 |
InChIK : MBMFFMIVHRLGLK-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb9cfca7d005f737 |
TotalMolweight : 294.436 |
Molweight : 294.436 |
MonoisotopicMass : 294.198365 |
CLogP : 5.9534 |
CLogS : -6.036 |
H Acceptors : 1 |
TotalSurfaceArea : 245.15 |
Relative PSA : 0.053192 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.3427 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.55412 |
Molecular Complexity : 0.72232 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |