[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
Formula:C22H18O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is not a drug-like molecule.
| MolName | [4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate |
| MolecularFormula | C22H18O3Cl2 |
| Smiles | O=C(/C=C/c(cc1)cc(Cl)c1Cl)Oc1ccc(/C=C(\CCCC2)/C2=O)cc1 |
| InChI | InChI=1S/C22H18Cl2O3/c23-19-11-7-16(14-20(19)24)8-12-22(26)27-18-9-5-15(6-10-18)13-17-3-1-2-4-21(17)25/h5-14H,1-4H2 |
| InChIK | RVIFAECUDAUOTE-UHFFFAOYSA-N |
| TotalMolweight | 401.288 |
| Molweight | 401.288 |
| MonoisotopicMass | 400.063299 |
| CLogP | 6.0625 |
| CLogS | -6.508 |
| H Acceptors | 3 |
| TotalSurfaceArea | 302.11 |
| Relative PSA | 0.11943 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -9.4838 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate | 2 - [4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
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