TL;DR: 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione (CAS 1212117-41-3) is a chemical compound with molecular formula C30H32N2O6 and molecular weight 516.226 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-(4-hexoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Also Known As: 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione, 5-(4-hexoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione, 5-[4-(hexyloxy)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
| Molecular Formula | C30H32N2O6 |
| Molecular Weight | 516.226 g/mol |
| XLogP | 6.0 |
| Topological Polar Surface Area (TPSA) | 88.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 516.226 Da |
| Heavy Atoms | 38 |
| Complexity | 796.0 |
| SMILES | CCCCCCOC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5)O)OC |
| InChIKey | NWLXEDGWYHCHDE-UHFFFAOYSA-N |
The XLogP value of 6.0 indicates that 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione. Following Lipinski's Rule of Five, 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is 1212117-41-3.
The molecular formula of 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is C30H32N2O6.
The molecular weight of 5-(4-(hexyloxy)phenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is 516.226 g/mol.
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