TL;DR: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CAS 1017497-04-9) is a chemical compound with molecular formula C33H36N2O6 and molecular weight 556.2573 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Also Known As: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione, 5-(3-ethoxy-4-(isopentyloxy)phenyl)-3-hydroxy-4-(2-methyl-2,3-dihydrobenzofuran-5-carbonyl)-1-(pyridin-4-ylmethyl)-1H-pyrrol-2(5H)-one
| Molecular Formula | C33H36N2O6 |
| Molecular Weight | 556.2573 g/mol |
| XLogP | 6.1 |
| Topological Polar Surface Area (TPSA) | 102.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 556.2573 Da |
| Heavy Atoms | 41 |
| Complexity | 946.0 |
| SMILES | CCOC1=C(C=CC(=C1)C2/C(=C(/C3=CC4=C(C=C3)OC(C4)C)\O)/C(=O)C(=O)N2CC5=CC=NC=C5)OCCC(C)C |
| InChIKey | HQNCNAMBBOPZBZ-OWWNRXNESA-N |
The XLogP value of 6.1 indicates that (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione. Following Lipinski's Rule of Five, (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is 1017497-04-9.
The molecular formula of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is C33H36N2O6.
The molecular weight of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is 556.2573 g/mol.
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