About (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid (PubChem CID 168817241) has the molecular formula C27H27ClFN3O4
and a molecular weight of 511.98 g/mol. Its IUPAC name is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid |
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| PubChem CID | 168817241 |
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| Molecular Formula | C27H27ClFN3O4 |
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| Molecular Weight | 511.98 g/mol |
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| Exact Mass | 511.17 |
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| IUPAC Name | (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid |
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| SMILES | Cn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1 |
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| InChI | InChI=1S/C27H27ClFN3O4/c1-27(21-8-6-18(28)14-22(21)29)35-23-5-3-4-20(26(23)36-27)17-10-12-32(13-11-17)16-24-30-15-19(31(24)2)7-9-25(33)34/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,33,34)/b9-7+ |
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| InChIKey | UWBXLIWMNDDLQI-VQHVLOKHSA-N |
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| XLogP | 5.33 |
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| TPSA | 76.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.98 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid (CID 168817241) is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid is Cn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is UWBXLIWMNDDLQI-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-27(21-8-6-18(28)14-22(21)29)35-23-5-3-4-20(26(23)36-27)17-10-12-32(13-11-17)16-24-30-15-19(31(24)2)7-9-25(33)34/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,33,34)/b9-7+.
What are the key properties of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 511.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 168817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).