2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline
Formula:C25H19NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline |
| MolecularFormula | C25H19NO3 |
| Smiles | C(c1ccccc1)Oc1c2nc(/C=C/c(cc3)cc4c3OCO4)ccc2ccc1 |
| InChI | InChI=1S/C25H19NO3/c1-2-5-19(6-3-1)16-27-23-8-4-7-20-11-13-21(26-25(20)23)12-9-18-10-14-22-24(15-18)29-17-28-22/h1-15H,16-17H2 |
| InChIK | XPAKQUHPTQLTQB-UHFFFAOYSA-N |
| TotalMolweight | 381.43 |
| Molweight | 381.43 |
| MonoisotopicMass | 381.136494 |
| CLogP | 5.6961 |
| CLogS | -6.534 |
| H Acceptors | 4 |
| TotalSurfaceArea | 296.66 |
| Relative PSA | 0.1381 |
| PolarSurfaceArea | 40.58 |
| Druglikeness | -1.6547 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline
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