(3-methylphenyl) 4-[[4-chloro-2,5-dioxo-1-(4-propoxycarbonylphenyl)pyrrol-3-yl]amino]benzoate
Formula:C28H23N2O6Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3-methylphenyl) 4-[[4-chloro-2,5-dioxo-1-(4-propoxycarbonylphenyl)pyrrol-3-yl]amino]benzoate is not a drug-like molecule.
| MolName | (3-methylphenyl) 4-[[4-chloro-2,5-dioxo-1-(4-propoxycarbonylphenyl)pyrrol-3-yl]amino]benzoate |
| MolecularFormula | C28H23N2O6Cl |
| Smiles | CCCOC(c(cc1)ccc1N(C(C(Nc(cc1)ccc1C(Oc1cc(C)ccc1)=O)=C1Cl)=O)C1=O)=O |
| InChI | InChI=1S/C28H23ClN2O6/c1-3-15-36-27(34)18-9-13-21(14-10-18)31-25(32)23(29)24(26(31)33)30-20-11-7-19(8-12-20)28(35)37-22-6-4-5-17(2)16-22/h4-14,16,30H,3,15H2,1-2H3 |
| InChIK | VNXZYRFCCRTIPT-UHFFFAOYSA-N |
| TotalMolweight | 518.952 |
| Molweight | 518.952 |
| MonoisotopicMass | 518.124465 |
| CLogP | 4.8728 |
| CLogS | -6.72 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 382.42 |
| Relative PSA | 0.22794 |
| PolarSurfaceArea | 102.01 |
| Druglikeness | 1.539 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.62162 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (3-methylphenyl) 4-[[4-chloro-2,5-dioxo-1-(4-propoxycarbonylphenyl)pyrrol-3-yl]amino]benzoate | 2 - (3-methylphenyl) 4-[[4-chloro-2,5-dioxo-1-(4-propoxycarbonylphenyl)pyrrol-3-yl]amino]benzoate
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