About 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 155661951) has the molecular formula C29H28ClFN4O5
and a molecular weight of 567.02 g/mol. Its IUPAC name is 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid |
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| PubChem CID | 155661951 |
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| Molecular Formula | C29H28ClFN4O5 |
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| Molecular Weight | 567.02 g/mol |
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| Exact Mass | 566.17 |
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| IUPAC Name | 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid |
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| SMILES | COCCn1cnc2c(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)O5)CC3)cc(C(=O)O)cc21 |
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| InChI | InChI=1S/C29H28ClFN4O5/c1-38-12-11-35-17-32-26-19(13-18(28(36)37)14-24(26)35)16-33-7-9-34(10-8-33)23-3-2-4-25-27(23)40-29(39-25)21-6-5-20(30)15-22(21)31/h2-6,13-15,17,29H,7-12,16H2,1H3,(H,36,37) |
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| InChIKey | MAGFHUVFYDAOPX-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 89.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.02 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 155661951) is 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1cnc2c(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)O5)CC3)cc(C(=O)O)cc21.
What is the InChIKey of 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is MAGFHUVFYDAOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O5/c1-38-12-11-35-17-32-26-19(13-18(28(36)37)14-24(26)35)16-33-7-9-34(10-8-33)23-3-2-4-25-27(23)40-29(39-25)21-6-5-20(30)15-22(21)31/h2-6,13-15,17,29H,7-12,16H2,1H3,(H,36,37).
What are the key properties of 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).