(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
Formula:C27H17N3O4BrCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C27H17N3O4BrCl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)cc(Br)c1OCc1cccc2ccccc12 |
| InChI | InChI=1S/C27H17BrClN3O4/c28-23-13-17(8-11-26(23)36-16-19-6-3-5-18-4-1-2-7-22(18)19)12-20(15-30)27(33)31-25-10-9-21(32(34)35)14-24(25)29/h1-14H,16H2,(H,31,33) |
| InChIK | JNWXIPAFNZJGGR-UHFFFAOYSA-N |
| TotalMolweight | 562.806 |
| Molweight | 562.806 |
| MonoisotopicMass | 561.009095 |
| CLogP | 5.9404 |
| CLogS | -8.747 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 384.49 |
| Relative PSA | 0.20411 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.7351 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide | 2 - (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
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