(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid

C16H18AsNO7 — CID 174468016

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;9-8(10)6-7-4-2-1-3-5-7/h2-5,14H,1H3,(H,10,11)(H,12,13);1-5H,6H2,(H,9,10)
InChIKeySWYZHOQQZWBVOT-UHFFFAOYSA-N
MW411.24 g/mol
LogP1.02
Rot. Bonds5

About (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid

(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid (PubChem CID 174468016) has the molecular formula C16H18AsNO7 and a molecular weight of 411.24 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
PubChem CID174468016
Molecular FormulaC16H18AsNO7
Molecular Weight411.24 g/mol
Exact Mass411.03
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;9-8(10)6-7-4-2-1-3-5-7/h2-5,14H,1H3,(H,10,11)(H,12,13);1-5H,6H2,(H,9,10)
InChIKeySWYZHOQQZWBVOT-UHFFFAOYSA-N
XLogP1.02
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
CID 174259115
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
[(4-acetamidophenyl)-hydroperoxyarsoryl] hypofluorite
CID 174927143
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
N-ethylethanamine;2-phenylacetic acid
CID 143630479
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
CID 174510255
2-phenylacetic acid;propanedioic acid
CID 159349511

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid (CID 174468016) is (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)Cc1ccccc1.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid?
The InChIKey is SWYZHOQQZWBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;9-8(10)6-7-4-2-1-3-5-7/h2-5,14H,1H3,(H,10,11)(H,12,13);1-5H,6H2,(H,9,10).
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid?
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid has a molecular weight of 411.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid is sourced from PubChem (CID 174468016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).