About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide (PubChem CID 10101538) has the molecular formula C37H46BClF2N4O5S
and a molecular weight of 743.13 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide.
Molecular Properties
| Compound Name | N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide |
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| PubChem CID | 10101538 |
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| Molecular Formula | C37H46BClF2N4O5S |
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| Molecular Weight | 743.13 g/mol |
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| Exact Mass | 742.29 |
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| IUPAC Name | N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide |
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| SMILES | O=C(CCCCCNC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCOCCOCCCCCCCl |
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| InChI | InChI=1S/C37H46BClF2N4O5S/c39-19-5-1-2-7-22-48-24-25-49-23-21-43-36(46)10-4-3-6-20-42-37(47)28-50-32-15-11-29(12-16-32)33-17-13-30(44-33)27-31-14-18-34(45(31)38(40)41)35-9-8-26-51-35/h8-9,11-18,26-27H,1-7,10,19-25,28H2,(H,42,47)(H,43,46)/b30-27- |
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| InChIKey | ZOCFIPHWJQPDGA-IKPAITLHSA-N |
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| XLogP | 7.39 |
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| TPSA | 103.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 25 |
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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 | 743.13 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide?
The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide (CID 10101538) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide.
What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide?
The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide is O=C(CCCCCNC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCOCCOCCCCCCCl.
What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide?
The InChIKey is ZOCFIPHWJQPDGA-IKPAITLHSA-N. The full InChI is InChI=1S/C37H46BClF2N4O5S/c39-19-5-1-2-7-22-48-24-25-49-23-21-43-36(46)10-4-3-6-20-42-37(47)28-50-32-15-11-29(12-16-32)33-17-13-30(44-33)27-31-14-18-34(45(31)38(40)41)35-9-8-26-51-35/h8-9,11-18,26-27H,1-7,10,19-25,28H2,(H,42,47)(H,43,46)/b30-27-.
What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide?
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide has a molecular weight of 743.13 g/mol, XLogP of 7.39, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 10101538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).