(2,3,6-trimethylphenyl) 4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
Formula:C26H19N2O4Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2,3,6-trimethylphenyl) 4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is not a drug-like molecule.
| MolName | (2,3,6-trimethylphenyl) 4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate |
| MolecularFormula | C26H19N2O4Cl3 |
| Smiles | Cc1ccc(C)c(OC(c(cc2)ccc2NC(C(N(C2=O)c3cc(Cl)cc(Cl)c3)=O)=C2Cl)=O)c1C |
| InChI | InChI=1S/C26H19Cl3N2O4/c1-13-4-5-14(2)23(15(13)3)35-26(34)16-6-8-19(9-7-16)30-22-21(29)24(32)31(25(22)33)20-11-17(27)10-18(28)12-20/h4-12,30H,1-3H3 |
| InChIK | KZEQBNJFCFDLCJ-UHFFFAOYSA-N |
| TotalMolweight | 529.806 |
| Molweight | 529.806 |
| MonoisotopicMass | 528.041039 |
| CLogP | 5.9989 |
| CLogS | -8.169 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 370.25 |
| Relative PSA | 0.17321 |
| PolarSurfaceArea | 75.71 |
| Druglikeness | 1.6755 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - (2,3,6-trimethylphenyl) 4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate | 2 - (2,3,6-trimethylphenyl) 4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
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