3-benzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C28H24N2O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
3-benzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 3-benzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C28H24N2O4 |
| Smiles | OC(C(Cc1ccccc1)(C(C1C(N2)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C28H24N2O4/c31-25-22-23(26(32)29-25)28(27(33)34,17-20-9-5-2-6-10-20)30-24(22)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-16,22-24,30H,17H2,(H,33,34)(H,29,31,32) |
| InChIK | ONBXRZCCGRFGCL-UHFFFAOYSA-N |
| TotalMolweight | 452.509 |
| Molweight | 452.509 |
| MonoisotopicMass | 452.173608 |
| CLogP | 0.9981 |
| CLogS | -4.797 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 336.47 |
| Relative PSA | 0.22332 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | 2.7275 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-benzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-benzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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