2-(4-bromophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C25H18NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-bromophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 2-(4-bromophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C25H18NO3Br |
| Smiles | OC(C(N(C1c(cc2)ccc2Br)c2ccccc2)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C25H18BrNO3/c26-19-14-12-18(13-15-19)23-22(21(28)16-11-17-7-3-1-4-8-17)24(29)25(30)27(23)20-9-5-2-6-10-20/h1-16,23,29H/t23-/m1/s1 |
| InChIK | TUTYXHSZWPCUBQ-HSZRJFAPSA-N |
| TotalMolweight | 460.326 |
| Molweight | 460.326 |
| MonoisotopicMass | 459.047005 |
| CLogP | 4.6652 |
| CLogS | -5.537 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 311.98 |
| Relative PSA | 0.13696 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 1.597 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 2-(4-bromophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one | 2 - 2-(4-bromophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
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