Chemical : (1,3-Phenylene)bis[(2-phenoxyphenyl)methanone]
Casrn : 656228-18-1 |
MolName : (1,3-Phenylene)bis[(2-phenoxyphenyl)methanone] |
MolecularFormula : C32H22O4 |
Smiles : O=C(c1cccc(C(c(cccc2)c2Oc2ccccc2)=O)c1)c(cccc1)c1Oc1ccccc1 |
InChI : InChI=1S/C32H22O4/c33-31(27-18-7-9-20-29(27)35-25-14-3-1-4-15-25)23-12-11-13-24(22-23)32(34)28-19-8-10-21-30(28)36-26-16-5-2-6-17-26/h1-22H |
InChIK : SPKZQAAZBPVILP-UHFFFAOYSA-N |
CanonicalSyTyLFy : c36e5cb3e431bf51 |
TotalMolweight : 470.523 |
Molweight : 470.523 |
MonoisotopicMass : 470.15181 |
CLogP : 6.7108 |
CLogS : -10.41 |
H Acceptors : 4 |
TotalSurfaceArea : 367.8 |
Relative PSA : 0.12529 |
PolarSurfaceArea : 52.6 |
Druglikeness : -1.1275 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52778 |
Molecula Flexibility : 0.53608 |
Molecular Complexity : 0.84087 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 2 |
Symmetricatoms : 19 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |