(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
Formula:C25H22O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one |
| MolecularFormula | C25H22O4 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCCCO2)c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C25H22O4/c26-22(13-11-19-12-14-24-25(17-19)28-16-6-15-27-24)21-9-4-5-10-23(21)29-18-20-7-2-1-3-8-20/h1-5,7-14,17H,6,15-16,18H2 |
| InChIK | HHGJLRQHFMPWJB-UHFFFAOYSA-N |
| TotalMolweight | 386.446 |
| Molweight | 386.446 |
| MonoisotopicMass | 386.15181 |
| CLogP | 4.9727 |
| CLogS | -5.633 |
| H Acceptors | 4 |
| TotalSurfaceArea | 308.57 |
| Relative PSA | 0.13948 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | -0.39359 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one | 2 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
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