About ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate
ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate (PubChem CID 71696773) has the molecular formula C49H44O2
and a molecular weight of 664.89 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate |
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| PubChem CID | 71696773 |
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| Molecular Formula | C49H44O2 |
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| Molecular Weight | 664.89 g/mol |
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| Exact Mass | 664.33 |
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| IUPAC Name | ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate |
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| SMILES | CCCCCCCCCCC#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC)c4ccccc34)c3ccccc23)c2ccccc12 |
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| InChI | InChI=1S/C49H44O2/c1-3-5-6-7-8-9-10-11-12-13-20-37-27-28-38(43-22-15-14-21-42(37)43)29-30-39-31-32-40(45-24-17-16-23-44(39)45)33-34-41-35-36-48(49(50)51-4-2)47-26-19-18-25-46(41)47/h14-19,21-28,31-32,35-36H,3-12H2,1-2H3 |
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| InChIKey | IUMSDDZEYIXFEA-UHFFFAOYSA-N |
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| XLogP | 12.00 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.89 |
| LogP ≤ 5 | 12.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate (CID 71696773) is ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate is CCCCCCCCCCC#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC)c4ccccc34)c3ccccc23)c2ccccc12.
What is the InChIKey of ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate?
The InChIKey is IUMSDDZEYIXFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44O2/c1-3-5-6-7-8-9-10-11-12-13-20-37-27-28-38(43-22-15-14-21-42(37)43)29-30-39-31-32-40(45-24-17-16-23-44(39)45)33-34-41-35-36-48(49(50)51-4-2)47-26-19-18-25-46(41)47/h14-19,21-28,31-32,35-36H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate?
ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate has a molecular weight of 664.89 g/mol, XLogP of 12.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate is sourced from PubChem (CID 71696773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).