5-[1,3-dioxo-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindol-5-yl]oxy-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
Formula:C46H28N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[1,3-dioxo-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindol-5-yl]oxy-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione is not a drug-like molecule.
| MolName | 5-[1,3-dioxo-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindol-5-yl]oxy-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione |
| MolecularFormula | C46H28N2O7 |
| Smiles | O=C(/C=C/c1ccccc1)c1cccc(N(C(c(cc2)c3cc2Oc(cc2)cc(C(N4c5cc(C(/C=C/c6ccccc6)=O)ccc5)=O)c2C4=O)=O)C3=O)c1 |
| InChI | InChI=1S/C46H28N2O7/c49-41(23-17-29-9-3-1-4-10-29)31-13-7-15-33(25-31)47-43(51)37-21-19-35(27-39(37)45(47)53)55-36-20-22-38-40(28-36)46(54)48(44(38)52)34-16-8-14-32(26-34)42(50)24-18-30-11-5-2-6-12-30/h1-28H |
| InChIK | WSWVBMWETMBBHA-UHFFFAOYSA-N |
| TotalMolweight | 720.735 |
| Molweight | 720.735 |
| MonoisotopicMass | 720.189653 |
| CLogP | 8.002 |
| CLogS | -12.069 |
| H Acceptors | 9 |
| TotalSurfaceArea | 535.16 |
| Relative PSA | 0.17815 |
| PolarSurfaceArea | 118.13 |
| Druglikeness | 2.5069 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56364 |
| Fragments | 1 |
| Non HAtoms | 55 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 8 |
| Small Rings | 8 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 36 |
| Sp3Atoms | 1 |
| Symmetricatoms | 29 |
| Amides | 2 |
| StereoCon |
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1 - 5-[1,3-dioxo-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindol-5-yl]oxy-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione | 2 - 5-[1,3-dioxo-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindol-5-yl]oxy-2-[3-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
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