[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C22H20O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C22H20O3 |
| Smiles | O=C(/C=C/c1ccccc1)Oc1ccc(/C=C(\CCCC2)/C2=O)cc1 |
| InChI | InChI=1S/C22H20O3/c23-21-9-5-4-8-19(21)16-18-10-13-20(14-11-18)25-22(24)15-12-17-6-2-1-3-7-17/h1-3,6-7,10-16H,4-5,8-9H2 |
| InChIK | FZZDKGCMZNPEGV-UHFFFAOYSA-N |
| TotalMolweight | 332.398 |
| Molweight | 332.398 |
| MonoisotopicMass | 332.141245 |
| CLogP | 4.8505 |
| CLogS | -5.036 |
| H Acceptors | 3 |
| TotalSurfaceArea | 271.27 |
| Relative PSA | 0.133 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -9.579 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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