About [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
[3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate (PubChem CID 12637072) has the molecular formula C39H50N2O7
and a molecular weight of 658.84 g/mol. Its IUPAC name is [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate.
Molecular Properties
| Compound Name | [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate |
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| PubChem CID | 12637072 |
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| Molecular Formula | C39H50N2O7 |
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| Molecular Weight | 658.84 g/mol |
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| Exact Mass | 658.36 |
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| IUPAC Name | [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate |
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| SMILES | CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)cc1 |
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| InChI | InChI=1S/C39H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-45-35-21-19-32(20-22-35)26-31(2)37(42)46-29-36(48-39(44)34-18-16-24-41-28-34)30-47-38(43)33-17-15-23-40-27-33/h15-24,26-28,36H,3-14,25,29-30H2,1-2H3/b31-26+ |
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| InChIKey | PNDIIBQVEPTAOR-GKPLWNPISA-N |
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| XLogP | 8.59 |
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| TPSA | 113.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.84 |
| LogP ≤ 5 | 8.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The IUPAC name of [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate (CID 12637072) is [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The canonical SMILES for [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate is CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)cc1.
What is the InChIKey of [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The InChIKey is PNDIIBQVEPTAOR-GKPLWNPISA-N. The full InChI is InChI=1S/C39H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-45-35-21-19-32(20-22-35)26-31(2)37(42)46-29-36(48-39(44)34-18-16-24-41-28-34)30-47-38(43)33-17-15-23-40-27-33/h15-24,26-28,36H,3-14,25,29-30H2,1-2H3/b31-26+.
What are the key properties of [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
[3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate has a molecular weight of 658.84 g/mol, XLogP of 8.59, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-methyl-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxy-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate is sourced from PubChem (CID 12637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).