About 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10648806) has the molecular formula C32H29NO4
and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
Molecular Properties
| Compound Name | 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate |
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| PubChem CID | 10648806 |
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| Molecular Formula | C32H29NO4 |
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| Molecular Weight | 491.59 g/mol |
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| Exact Mass | 491.21 |
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| IUPAC Name | 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate |
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| SMILES | CCOC(=O)C1=C(CC)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1 |
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| InChI | InChI=1S/C32H29NO4/c1-3-27-28(31(34)36-4-2)26(21-20-23-14-8-5-9-15-23)29(30(33-27)25-18-12-7-13-19-25)32(35)37-22-24-16-10-6-11-17-24/h5-19,26,33H,3-4,22H2,1-2H3 |
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| InChIKey | YJLSZDXTDVQHQS-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 491.59 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10648806) is 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CC)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YJLSZDXTDVQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-3-27-28(31(34)36-4-2)26(21-20-23-14-8-5-9-15-23)29(30(33-27)25-18-12-7-13-19-25)32(35)37-22-24-16-10-6-11-17-24/h5-19,26,33H,3-4,22H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 2-ethyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10648806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).