methyl 4-[(1E,3Z)-3-(8-chloro-2,3-dimethyl-4-oxo-3,4-dihydro-2H-2,6-methano-1,3-benzoxazocin-5(6H)-ylidene)-3-hydroxyprop-1-en-1-yl]benzoate
Chemical Structure Depiction of
methyl 4-[(1E,3Z)-3-(8-chloro-2,3-dimethyl-4-oxo-3,4-dihydro-2H-2,6-methano-1,3-benzoxazocin-5(6H)-ylidene)-3-hydroxyprop-1-en-1-yl]benzoate
methyl 4-[(1E,3Z)-3-(8-chloro-2,3-dimethyl-4-oxo-3,4-dihydro-2H-2,6-methano-1,3-benzoxazocin-5(6H)-ylidene)-3-hydroxyprop-1-en-1-yl]benzoate
Compound characteristics
| Compound ID: | K273-0160 |
| Compound Name: | methyl 4-[(1E,3Z)-3-(8-chloro-2,3-dimethyl-4-oxo-3,4-dihydro-2H-2,6-methano-1,3-benzoxazocin-5(6H)-ylidene)-3-hydroxyprop-1-en-1-yl]benzoate |
| Molecular Weight: | 439.89 |
| Molecular Formula: | C24 H22 Cl N O5 |
| Smiles: | CC12CC(\C(=C(/C=C/c3ccc(cc3)C(=O)OC)O)C(N1C)=O)c1cc(ccc1O2)[Cl] |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.6388 |
| logD: | 4.6387 |
| logSw: | -4.8736 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 59.681 |
| InChI Key: | BMSGYCYJGABFCM-UHFFFAOYSA-N |