(E)-3-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
Formula:C27H18N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C27H18N3O5Cl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c(c1ccccc1cc1)c1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C27H18ClN3O5/c28-23-8-4-2-6-18(23)16-36-26-12-9-17-5-1-3-7-21(17)22(26)13-19(15-29)27(33)30-24-11-10-20(31(34)35)14-25(24)32/h1-14,32H,16H2,(H,30,33) |
| InChIK | YPVZUTDJGUXRGX-UHFFFAOYSA-N |
| TotalMolweight | 499.909 |
| Molweight | 499.909 |
| MonoisotopicMass | 499.093499 |
| CLogP | 4.8695 |
| CLogS | -7.617 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 372.21 |
| Relative PSA | 0.24604 |
| PolarSurfaceArea | 128.17 |
| Druglikeness | -6.9095 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| 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 | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide | 2 - (E)-3-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
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