About 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 164623829) has the molecular formula C31H32O6
and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid |
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| PubChem CID | 164623829 |
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| Molecular Formula | C31H32O6 |
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| Molecular Weight | 500.59 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid |
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| SMILES | Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O |
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| InChI | InChI=1S/C31H32O6/c1-18(2)23-9-7-21(8-10-23)15-27-28(32)25-12-11-24(16-26(25)36-27)35-17-22-13-19(3)29(20(4)14-22)37-31(5,6)30(33)34/h7-16,18H,17H2,1-6H3,(H,33,34)/b27-15- |
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| InChIKey | JIFYQOYEQOFQRW-DICXZTSXSA-N |
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| XLogP | 6.86 |
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| TPSA | 82.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.59 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (CID 164623829) is 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JIFYQOYEQOFQRW-DICXZTSXSA-N. The full InChI is InChI=1S/C31H32O6/c1-18(2)23-9-7-21(8-10-23)15-27-28(32)25-12-11-24(16-26(25)36-27)35-17-22-13-19(3)29(20(4)14-22)37-31(5,6)30(33)34/h7-16,18H,17H2,1-6H3,(H,33,34)/b27-15-.
What are the key properties of 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 500.59 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 164623829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).