4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H15NO5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H15NO5Cl2 |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1Cl)N(C1=O)c(cc2)ccc2C(O)=O)/C1=O |
| InChI | InChI=1S/C24H15Cl2NO5/c25-16-7-1-13(2-8-16)20-19(21(28)14-3-9-17(26)10-4-14)22(29)23(30)27(20)18-11-5-15(6-12-18)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m1/s1 |
| InChIK | VUZSENBFSQZRHC-HXUWFJFHSA-N |
| TotalMolweight | 468.291 |
| Molweight | 468.291 |
| MonoisotopicMass | 467.032728 |
| CLogP | 4.1314 |
| CLogS | -5.478 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 321.79 |
| Relative PSA | 0.21402 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -0.72977 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
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