About [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 155661958) has the molecular formula C29H28ClFN4O5
and a molecular weight of 567.02 g/mol. Its IUPAC name is [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate |
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| PubChem CID | 155661958 |
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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 | [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate |
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| SMILES | COCCn1cnc2ccc(C(=O)OCN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)O5)CC3)cc21 |
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| InChI | InChI=1S/C29H28ClFN4O5/c1-37-14-13-35-17-32-23-8-5-19(15-25(23)35)28(36)38-18-33-9-11-34(12-10-33)24-3-2-4-26-27(24)40-29(39-26)21-7-6-20(30)16-22(21)31/h2-8,15-17,29H,9-14,18H2,1H3 |
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| InChIKey | BLANGQZHZHXONJ-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 78.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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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 |
|---|
| MW ≤ 500 | 567.02 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 155661958) is [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1cnc2ccc(C(=O)OCN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)O5)CC3)cc21.
What is the InChIKey of [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is BLANGQZHZHXONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O5/c1-37-14-13-35-17-32-23-8-5-19(15-25(23)35)28(36)38-18-33-9-11-34(12-10-33)24-3-2-4-26-27(24)40-29(39-26)21-7-6-20(30)16-22(21)31/h2-8,15-17,29H,9-14,18H2,1H3.
What are the key properties of [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 567.02 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).