TL;DR: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester (CAS 121497-22-1) is a chemical compound with molecular formula C33H33N3O8 and molecular weight 599.22675 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
dimethyl 4-[2-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]benzimidazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Also Known As: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester, dimethyl 4-[(2E)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1H-benzimidazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, dimethyl 4-[(2Z)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1H-benzimidazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, BRN 6554447
| Molecular Formula | C33H33N3O8 |
| Molecular Weight | 599.22675 g/mol |
| XLogP | 4.6 |
| Topological Polar Surface Area (TPSA) | 141.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Exact Mass | 599.22675 Da |
| Heavy Atoms | 44 |
| Complexity | 1090.0 |
| SMILES | CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC3=C(C=C2)N=C(N3CC4=CC(=C(C=C4)O)OC)C5=CC(=C(C=C5)O)OC)C(=O)OC |
| InChIKey | MRPFMJHZCGQXDG-UHFFFAOYSA-N |
The XLogP value of 4.6 indicates that 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester is 121497-22-1.
The molecular formula of 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester is C33H33N3O8.
The molecular weight of 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methyl)-1H-benzimidazol-6-yl)-2,6-dimethyl-, dimethyl ester is 599.22675 g/mol.
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