1-benzyl-2-(4-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C26H20NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-2-(4-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 1-benzyl-2-(4-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C26H20NO3Br |
| Smiles | OC(C(N(Cc1ccccc1)C1c(cc2)ccc2Br)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C26H20BrNO3/c27-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)28(24)17-19-9-5-2-6-10-19/h1-16,24,30H,17H2/t24-/m1/s1 |
| InChIK | HEDOXUIZFDCYOB-XMMPIXPASA-N |
| TotalMolweight | 474.353 |
| Molweight | 474.353 |
| MonoisotopicMass | 473.062655 |
| CLogP | 4.5881 |
| CLogS | -5.015 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 325.74 |
| Relative PSA | 0.13118 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 2.7267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 1-benzyl-2-(4-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one | 2 - 1-benzyl-2-(4-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
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