About N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide (PubChem CID 121445201) has the molecular formula C34H36FN3O6
and a molecular weight of 601.68 g/mol. Its IUPAC name is N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide.
Molecular Properties
| Compound Name | N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide |
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| PubChem CID | 121445201 |
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| Molecular Formula | C34H36FN3O6 |
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| Molecular Weight | 601.68 g/mol |
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| Exact Mass | 601.26 |
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| IUPAC Name | N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccccc4)cc3F)cccc2cc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C34H36FN3O6/c1-41-31-23-27-25(21-32(31)43-18-6-15-38-16-19-42-20-17-38)9-5-10-29(27)44-30-12-11-26(22-28(30)35)37-34(40)33(39)36-14-13-24-7-3-2-4-8-24/h2-5,7-12,21-23H,6,13-20H2,1H3,(H,36,39)(H,37,40) |
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| InChIKey | NZUOOKMIAKKHMF-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 98.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 601.68 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide (CID 121445201) is N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide is COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccccc4)cc3F)cccc2cc1OCCCN1CCOCC1.
What is the InChIKey of N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide?
The InChIKey is NZUOOKMIAKKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O6/c1-41-31-23-27-25(21-32(31)43-18-6-15-38-16-19-42-20-17-38)9-5-10-29(27)44-30-12-11-26(22-28(30)35)37-34(40)33(39)36-14-13-24-7-3-2-4-8-24/h2-5,7-12,21-23H,6,13-20H2,1H3,(H,36,39)(H,37,40).
What are the key properties of N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide?
N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide has a molecular weight of 601.68 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)naphthalen-1-yl]oxyphenyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 121445201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).