About 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene
2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene (PubChem CID 126737195) has the molecular formula C44H41O4P
and a molecular weight of 664.78 g/mol. Its IUPAC name is 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene.
Molecular Properties
| Compound Name | 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene |
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| PubChem CID | 126737195 |
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| Molecular Formula | C44H41O4P |
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| Molecular Weight | 664.78 g/mol |
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| Exact Mass | 664.27 |
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| IUPAC Name | 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene |
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| SMILES | C=Cc1ccc(COc2ccc(OCc3ccc(Oc4ccc(CC(C)C)cc4)cc3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1 |
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| InChI | InChI=1S/C44H41O4P/c1-4-34-15-17-36(18-16-34)31-46-40-27-28-43(44(30-40)49(45,41-11-7-5-8-12-41)42-13-9-6-10-14-42)47-32-37-21-25-39(26-22-37)48-38-23-19-35(20-24-38)29-33(2)3/h4-28,30,33H,1,29,31-32H2,2-3H3 |
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| InChIKey | XQAFRLYUEWZMCU-UHFFFAOYSA-N |
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| XLogP | 10.12 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.78 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene?
The IUPAC name of 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene (CID 126737195) is 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene.
What is the SMILES notation for 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene?
The canonical SMILES for 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene is C=Cc1ccc(COc2ccc(OCc3ccc(Oc4ccc(CC(C)C)cc4)cc3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene?
The InChIKey is XQAFRLYUEWZMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41O4P/c1-4-34-15-17-36(18-16-34)31-46-40-27-28-43(44(30-40)49(45,41-11-7-5-8-12-41)42-13-9-6-10-14-42)47-32-37-21-25-39(26-22-37)48-38-23-19-35(20-24-38)29-33(2)3/h4-28,30,33H,1,29,31-32H2,2-3H3.
What are the key properties of 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene?
2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene has a molecular weight of 664.78 g/mol, XLogP of 10.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-4-[(4-ethenylphenyl)methoxy]-1-[[4-[4-(2-methylpropyl)phenoxy]phenyl]methoxy]benzene is sourced from PubChem (CID 126737195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).