(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate

C25H29AsClNO10 — CID 174759192

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
• PubChem CID: 174759192
• Molecular Formula: C25H29AsClNO10
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.07
• IUPAC Name: (2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate
• SMILES: CC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(C=Cc1ccc(C(=O)CCl)cc1)C(=O)OCC
• 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)
• InChIKey: WCEVUPNUDRGROB-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).