About [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate
[8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate (PubChem CID 174293019) has the molecular formula C41H40NO5P
and a molecular weight of 657.75 g/mol. Its IUPAC name is [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate.
Molecular Properties
| Compound Name | [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate |
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| PubChem CID | 174293019 |
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| Molecular Formula | C41H40NO5P |
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| Molecular Weight | 657.75 g/mol |
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| Exact Mass | 657.26 |
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| IUPAC Name | [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate |
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| SMILES | CCNC(=O)Oc1ccc2c(=O)cc(-c3ccc(CCCCP(C)(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)oc2c1O |
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| InChI | InChI=1S/C41H40NO5P/c1-3-42-41(45)47-37-27-26-35-36(43)29-38(46-40(35)39(37)44)31-24-22-30(23-25-31)15-13-14-28-48(2,32-16-7-4-8-17-32,33-18-9-5-10-19-33)34-20-11-6-12-21-34/h4-12,16-27,29,44H,3,13-15,28H2,1-2H3,(H,42,45) |
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| InChIKey | PDQYPPHSTCERLE-UHFFFAOYSA-N |
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| XLogP | 7.76 |
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| TPSA | 88.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.75 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate?
The IUPAC name of [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate (CID 174293019) is [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate.
What is the SMILES notation for [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate?
The canonical SMILES for [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate is CCNC(=O)Oc1ccc2c(=O)cc(-c3ccc(CCCCP(C)(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)oc2c1O.
What is the InChIKey of [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate?
The InChIKey is PDQYPPHSTCERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40NO5P/c1-3-42-41(45)47-37-27-26-35-36(43)29-38(46-40(35)39(37)44)31-24-22-30(23-25-31)15-13-14-28-48(2,32-16-7-4-8-17-32,33-18-9-5-10-19-33)34-20-11-6-12-21-34/h4-12,16-27,29,44H,3,13-15,28H2,1-2H3,(H,42,45).
What are the key properties of [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate?
[8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate has a molecular weight of 657.75 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate is sourced from PubChem (CID 174293019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).