(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid

C17H20AsNO7 — CID 174637545

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C8H10AsNO5/c1-2-7-4-3-5-8(6-7)9(10)11;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-6H,2H2,1H3,(H,10,11);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyVRSLNGGLZLOMDM-UHFFFAOYSA-N
MW425.27 g/mol
LogP0.86
Rot. Bonds4

About (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid (PubChem CID 174637545) has the molecular formula C17H20AsNO7 and a molecular weight of 425.27 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
PubChem CID174637545
Molecular FormulaC17H20AsNO7
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C8H10AsNO5/c1-2-7-4-3-5-8(6-7)9(10)11;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-6H,2H2,1H3,(H,10,11);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyVRSLNGGLZLOMDM-UHFFFAOYSA-N
XLogP0.86
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid (CID 174637545) is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCc1cccc(C(=O)O)c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid?
The InChIKey is VRSLNGGLZLOMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H10AsNO5/c1-2-7-4-3-5-8(6-7)9(10)11;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-6H,2H2,1H3,(H,10,11);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid?
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid has a molecular weight of 425.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid is sourced from PubChem (CID 174637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).