About benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite
benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite (PubChem CID 171529018) has the molecular formula C21H31N2O8P
and a molecular weight of 470.46 g/mol. Its IUPAC name is benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite.
Molecular Properties
| Compound Name | benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite |
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| PubChem CID | 171529018 |
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| Molecular Formula | C21H31N2O8P |
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| Molecular Weight | 470.46 g/mol |
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| Exact Mass | 470.18 |
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| IUPAC Name | benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite |
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| SMILES | CNC(=O)/C=C\N(C=O)C1CCC(COP(OCc2ccccc2)OCC(O)COC)O1 |
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| InChI | InChI=1S/C21H31N2O8P/c1-22-20(26)10-11-23(16-24)21-9-8-19(31-21)15-30-32(29-14-18(25)13-27-2)28-12-17-6-4-3-5-7-17/h3-7,10-11,16,18-19,21,25H,8-9,12-15H2,1-2H3,(H,22,26)/b11-10- |
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| InChIKey | VNJNHKXMYNVHTI-KHPPLWFESA-N |
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| XLogP | 1.69 |
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| TPSA | 115.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.46 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite?
The IUPAC name of benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite (CID 171529018) is benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite.
What is the SMILES notation for benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite?
The canonical SMILES for benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite is CNC(=O)/C=C\N(C=O)C1CCC(COP(OCc2ccccc2)OCC(O)COC)O1.
What is the InChIKey of benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite?
The InChIKey is VNJNHKXMYNVHTI-KHPPLWFESA-N. The full InChI is InChI=1S/C21H31N2O8P/c1-22-20(26)10-11-23(16-24)21-9-8-19(31-21)15-30-32(29-14-18(25)13-27-2)28-12-17-6-4-3-5-7-17/h3-7,10-11,16,18-19,21,25H,8-9,12-15H2,1-2H3,(H,22,26)/b11-10-.
What are the key properties of benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite?
benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite has a molecular weight of 470.46 g/mol, XLogP of 1.69, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl (2-hydroxy-3-methoxypropyl) phosphite is sourced from PubChem (CID 171529018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).