About (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid
(2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 168859742) has the molecular formula C31H32N2O4
and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid |
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| PubChem CID | 168859742 |
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| Molecular Formula | C31H32N2O4 |
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| Molecular Weight | 496.61 g/mol |
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| Exact Mass | 496.24 |
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| IUPAC Name | (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid |
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| SMILES | Cc1cc(CC2CCN[C@H](C(=O)O)C2)c(OCCO)cc1/C=C/c1cccc(-c2ccccc2)c1C#N |
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| InChI | InChI=1S/C31H32N2O4/c1-21-16-26(17-22-12-13-33-29(18-22)31(35)36)30(37-15-14-34)19-25(21)11-10-24-8-5-9-27(28(24)20-32)23-6-3-2-4-7-23/h2-11,16,19,22,29,33-34H,12-15,17-18H2,1H3,(H,35,36)/b11-10+/t22?,29-/m0/s1 |
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| InChIKey | WKUFRAGINVFRJR-ULOJUOMOSA-N |
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| XLogP | 5.07 |
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| TPSA | 102.58 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.61 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 168859742) is (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CC2CCN[C@H](C(=O)O)C2)c(OCCO)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is WKUFRAGINVFRJR-ULOJUOMOSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-21-16-26(17-22-12-13-33-29(18-22)31(35)36)30(37-15-14-34)19-25(21)11-10-24-8-5-9-27(28(24)20-32)23-6-3-2-4-7-23/h2-11,16,19,22,29,33-34H,12-15,17-18H2,1H3,(H,35,36)/b11-10+/t22?,29-/m0/s1.
What are the key properties of (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 168859742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).