(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C29H22NO5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C29H22NO5F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C29H22FNO5/c30-22-13-11-20(12-14-22)27(32)25-26(31(29(34)28(25)33)17-24-10-5-15-35-24)21-8-4-9-23(16-21)36-18-19-6-2-1-3-7-19/h1-16,26,32H,17-18H2/t26-/m1/s1 |
| InChIK | CTVODCNKLNTBII-AREMUKBSSA-N |
| TotalMolweight | 483.494 |
| Molweight | 483.494 |
| MonoisotopicMass | 483.148202 |
| CLogP | 3.9948 |
| CLogS | -4.808 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 360.17 |
| Relative PSA | 0.18558 |
| PolarSurfaceArea | 79.98 |
| Druglikeness | -1.0761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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