(E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]-N-(4-nitrophenyl)prop-2-enamide
Formula:C27H19N3O4
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C27H19N3O4 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1cc(OCc2cccc3ccccc23)ccc1 |
| InChI | InChI=1S/C27H19N3O4/c28-17-22(27(31)29-23-11-13-24(14-12-23)30(32)33)15-19-5-3-9-25(16-19)34-18-21-8-4-7-20-6-1-2-10-26(20)21/h1-16H,18H2,(H,29,31) |
| InChIK | VUPRNZXLYLWGJQ-UHFFFAOYSA-N |
| TotalMolweight | 449.465 |
| Molweight | 449.465 |
| MonoisotopicMass | 449.137557 |
| CLogP | 4.6092 |
| CLogS | -7.177 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 350.44 |
| Relative PSA | 0.22395 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -7.0229 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]-N-(4-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off