About [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium
[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium (PubChem CID 173263762) has the molecular formula C30H31NO6P+
and a molecular weight of 532.55 g/mol. Its IUPAC name is [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium.
Molecular Properties
| Compound Name | [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium |
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| PubChem CID | 173263762 |
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| Molecular Formula | C30H31NO6P+ |
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| Molecular Weight | 532.55 g/mol |
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| Exact Mass | 532.19 |
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| IUPAC Name | [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium |
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| SMILES | COC(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)([PH+]=O)C(CC(C)C)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C30H30NO6P/c1-20(2)17-26(29(34)37-19-22-9-5-4-6-10-22)30(36-3,38-35)18-21-13-15-23(16-14-21)31-27(32)24-11-7-8-12-25(24)28(31)33/h4-16,20,26H,17-19H2,1-3H3/p+1 |
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| InChIKey | MFOUFNTUVDTPFM-UHFFFAOYSA-O |
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| XLogP | 5.80 |
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| TPSA | 89.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.55 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium?
The IUPAC name of [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium (CID 173263762) is [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium.
What is the SMILES notation for [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium?
The canonical SMILES for [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium is COC(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)([PH+]=O)C(CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium?
The InChIKey is MFOUFNTUVDTPFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30NO6P/c1-20(2)17-26(29(34)37-19-22-9-5-4-6-10-22)30(36-3,38-35)18-21-13-15-23(16-14-21)31-27(32)24-11-7-8-12-25(24)28(31)33/h4-16,20,26H,17-19H2,1-3H3/p+1.
What are the key properties of [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium?
[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium has a molecular weight of 532.55 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium is sourced from PubChem (CID 173263762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).