About 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate
2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 142985166) has the molecular formula C31H42NO11P
and a molecular weight of 635.65 g/mol. Its IUPAC name is 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate.
Molecular Properties
| Compound Name | 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate |
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| PubChem CID | 142985166 |
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| Molecular Formula | C31H42NO11P |
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| Molecular Weight | 635.65 g/mol |
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| Exact Mass | 635.25 |
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| IUPAC Name | 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate |
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| SMILES | C/C=C\C.CC(=O)Oc1ccc(C(=O)CCC=O)cc1C(=O)O.CCOC(=O)[C@@H](C)OP(=O)(CCNC)Oc1ccccc1 |
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| InChI | InChI=1S/C14H22NO5P.C13H12O6.C4H8/c1-4-18-14(16)12(2)19-21(17,11-10-15-3)20-13-8-6-5-7-9-13;1-8(15)19-12-5-4-9(7-10(12)13(17)18)11(16)3-2-6-14;1-3-4-2/h5-9,12,15H,4,10-11H2,1-3H3;4-7H,2-3H2,1H3,(H,17,18);3-4H,1-2H3/b;;4-3-/t12-,21?;;/m1../s1 |
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| InChIKey | VMOVZFXUEOAFIU-HBWSCBEISA-N |
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| XLogP | 5.50 |
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| TPSA | 171.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 635.65 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate (CID 142985166) is 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate is C/C=C\C.CC(=O)Oc1ccc(C(=O)CCC=O)cc1C(=O)O.CCOC(=O)[C@@H](C)OP(=O)(CCNC)Oc1ccccc1.
What is the InChIKey of 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is VMOVZFXUEOAFIU-HBWSCBEISA-N. The full InChI is InChI=1S/C14H22NO5P.C13H12O6.C4H8/c1-4-18-14(16)12(2)19-21(17,11-10-15-3)20-13-8-6-5-7-9-13;1-8(15)19-12-5-4-9(7-10(12)13(17)18)11(16)3-2-6-14;1-3-4-2/h5-9,12,15H,4,10-11H2,1-3H3;4-7H,2-3H2,1H3,(H,17,18);3-4H,1-2H3/b;;4-3-/t12-,21?;;/m1../s1.
What are the key properties of 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate?
2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 635.65 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 142985166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).