(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
Formula:C30H22N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is not a drug-like molecule.
| MolName | (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate |
| MolecularFormula | C30H22N2O7 |
| Smiles | Oc(cc1)cc(O2)c1C(COC(/C=C/c1cn(-c3ccccc3)nc1-c(cc1)cc3c1OCCO3)=O)=CC2=O |
| InChI | InChI=1S/C30H22N2O7/c33-23-8-9-24-21(15-29(35)39-26(24)16-23)18-38-28(34)11-7-20-17-32(22-4-2-1-3-5-22)31-30(20)19-6-10-25-27(14-19)37-13-12-36-25/h1-11,14-17,33H,12-13,18H2 |
| InChIK | TUOOHRHQEMLMIY-UHFFFAOYSA-N |
| TotalMolweight | 522.512 |
| Molweight | 522.512 |
| MonoisotopicMass | 522.142703 |
| CLogP | 3.4586 |
| CLogS | -4.941 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 387.84 |
| Relative PSA | 0.25015 |
| PolarSurfaceArea | 109.11 |
| Druglikeness | -6.4521 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48718 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate | 2 - (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off