[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
Formula:C22H19O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is not a drug-like molecule.
| MolName | [4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate |
| MolecularFormula | C22H19O3Cl |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)Oc1ccc(/C=C(\CCCC2)/C2=O)cc1 |
| InChI | InChI=1S/C22H19ClO3/c23-19-10-5-16(6-11-19)9-14-22(25)26-20-12-7-17(8-13-20)15-18-3-1-2-4-21(18)24/h5-15H,1-4H2 |
| InChIK | VRLAEWGWDYSYDC-UHFFFAOYSA-N |
| TotalMolweight | 366.843 |
| Molweight | 366.843 |
| MonoisotopicMass | 366.102272 |
| CLogP | 5.4565 |
| CLogS | -5.772 |
| H Acceptors | 3 |
| TotalSurfaceArea | 286.69 |
| Relative PSA | 0.12585 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -9.4838 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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