4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-3-phenylbutanoic acid
Formula:C27H21NO5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-3-phenylbutanoic acid is not a drug-like molecule.
| MolName | 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-3-phenylbutanoic acid |
| MolecularFormula | C27H21NO5Cl2 |
| Smiles | OC(CC(CN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Cl)C1=O)c1ccccc1)=O |
| InChI | InChI=1S/C27H21Cl2NO5/c28-20-10-6-17(7-11-20)24-23(25(33)18-8-12-21(29)13-9-18)26(34)27(35)30(24)15-19(14-22(31)32)16-4-2-1-3-5-16/h1-13,19,24,33H,14-15H2,(H,31,32) |
| InChIK | BESDCCPGJSQOOB-UHFFFAOYSA-N |
| TotalMolweight | 510.372 |
| Molweight | 510.372 |
| MonoisotopicMass | 509.079678 |
| CLogP | 4.6049 |
| CLogS | -5.168 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 361.81 |
| Relative PSA | 0.19035 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 1.0592 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-3-phenylbutanoic acid | 2 - 4-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-3-phenylbutanoic acid
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