About ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate
ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate (PubChem CID 101338416) has the molecular formula C38H32N2O4
and a molecular weight of 580.68 g/mol. Its IUPAC name is ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate |
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| PubChem CID | 101338416 |
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| Molecular Formula | C38H32N2O4 |
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| Molecular Weight | 580.68 g/mol |
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| Exact Mass | 580.24 |
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| IUPAC Name | ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate |
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| SMILES | CCOC(=O)c1cccc2cc(C#Cc3cc(CC)c(CC)cc3C#Cc3cnc4c(C(=O)OCC)cccc4c3)cnc12 |
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| InChI | InChI=1S/C38H32N2O4/c1-5-27-21-29(17-15-25-19-31-11-9-13-33(35(31)39-23-25)37(41)43-7-3)30(22-28(27)6-2)18-16-26-20-32-12-10-14-34(36(32)40-24-26)38(42)44-8-4/h9-14,19-24H,5-8H2,1-4H3 |
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| InChIKey | SCHYCZSPOIATCJ-UHFFFAOYSA-N |
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| XLogP | 7.06 |
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| TPSA | 78.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.68 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate?
The IUPAC name of ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate (CID 101338416) is ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate?
The canonical SMILES for ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate is CCOC(=O)c1cccc2cc(C#Cc3cc(CC)c(CC)cc3C#Cc3cnc4c(C(=O)OCC)cccc4c3)cnc12.
What is the InChIKey of ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate?
The InChIKey is SCHYCZSPOIATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O4/c1-5-27-21-29(17-15-25-19-31-11-9-13-33(35(31)39-23-25)37(41)43-7-3)30(22-28(27)6-2)18-16-26-20-32-12-10-14-34(36(32)40-24-26)38(42)44-8-4/h9-14,19-24H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate?
ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[2-(8-ethoxycarbonylquinolin-3-yl)ethynyl]-4,5-diethylphenyl]ethynyl]quinoline-8-carboxylate is sourced from PubChem (CID 101338416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).