About [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
[4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (PubChem CID 146558559) has the molecular formula C38H24N4O8
and a molecular weight of 664.63 g/mol. Its IUPAC name is [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.
Molecular Properties
| Compound Name | [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate |
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| PubChem CID | 146558559 |
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| Molecular Formula | C38H24N4O8 |
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| Molecular Weight | 664.63 g/mol |
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| Exact Mass | 664.16 |
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| IUPAC Name | [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate |
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| SMILES | O=C(Oc1cc(/C=C/c2ccc(OC(=O)c3cccnc3)c(OC(=O)c3cccnc3)c2)cc(OC(=O)c2cccnc2)c1)c1cccnc1 |
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| InChI | InChI=1S/C38H24N4O8/c43-35(27-5-1-13-39-21-27)47-31-17-26(18-32(20-31)48-36(44)28-6-2-14-40-22-28)10-9-25-11-12-33(49-37(45)29-7-3-15-41-23-29)34(19-25)50-38(46)30-8-4-16-42-24-30/h1-24H/b10-9+ |
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| InChIKey | GLEXZQRKEOLBEI-MDZDMXLPSA-N |
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| XLogP | 6.31 |
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| TPSA | 156.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 664.63 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (CID 146558559) is [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is O=C(Oc1cc(/C=C/c2ccc(OC(=O)c3cccnc3)c(OC(=O)c3cccnc3)c2)cc(OC(=O)c2cccnc2)c1)c1cccnc1.
What is the InChIKey of [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The InChIKey is GLEXZQRKEOLBEI-MDZDMXLPSA-N. The full InChI is InChI=1S/C38H24N4O8/c43-35(27-5-1-13-39-21-27)47-31-17-26(18-32(20-31)48-36(44)28-6-2-14-40-22-28)10-9-25-11-12-33(49-37(45)29-7-3-15-41-23-29)34(19-25)50-38(46)30-8-4-16-42-24-30/h1-24H/b10-9+.
What are the key properties of [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
[4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate has a molecular weight of 664.63 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3,5-bis(pyridine-3-carbonyloxy)phenyl]ethenyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 146558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).