About (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate
(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate (PubChem CID 174759192) has the molecular formula C25H29AsClNO10
and a molecular weight of 613.88 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate.
Molecular Properties
| Compound Name | (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate |
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| PubChem CID | 174759192 |
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| Molecular Formula | C25H29AsClNO10 |
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| Molecular Weight | 613.88 g/mol |
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| Exact Mass | 613.07 |
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| IUPAC Name | (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate |
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| SMILES | CC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(C=Cc1ccc(C(=O)CCl)cc1)C(=O)OCC |
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| InChI | InChI=1S/C17H19ClO5.C8H10AsNO5/c1-3-22-16(20)14(17(21)23-4-2)10-7-12-5-8-13(9-6-12)15(19)11-18;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h5-10,14H,3-4,11H2,1-2H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15) |
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| InChIKey | WCEVUPNUDRGROB-UHFFFAOYSA-N |
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| XLogP | 1.78 |
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| TPSA | 176.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.88 |
| LogP ≤ 5 | 1.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate (CID 174759192) is (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(C=Cc1ccc(C(=O)CCl)cc1)C(=O)OCC.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate?
The InChIKey is WCEVUPNUDRGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5.C8H10AsNO5/c1-3-22-16(20)14(17(21)23-4-2)10-7-12-5-8-13(9-6-12)15(19)11-18;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h5-10,14H,3-4,11H2,1-2H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate?
(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate has a molecular weight of 613.88 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate is sourced from PubChem (CID 174759192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).