(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid

C17H15AsN2O6 — CID 174934788

IUPAC(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cc(C)cc(C#N)c1
InChIInChI=1S/C17H15AsN2O6/c1-10-5-12(9-19)7-13(6-10)17(23)26-18(24,25)15-4-3-14(22)8-16(15)20-11(2)21/h3-8,22H,1-2H3,(H,20,21)(H,24,25)
InChIKeyCWOYEAQPVSKLEV-UHFFFAOYSA-N
MW418.24 g/mol
LogP0.96
Rot. Bonds4

About (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid

(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid (PubChem CID 174934788) has the molecular formula C17H15AsN2O6 and a molecular weight of 418.24 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
PubChem CID174934788
Molecular FormulaC17H15AsN2O6
Molecular Weight418.24 g/mol
Exact Mass418.01
IUPAC Name(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cc(C)cc(C#N)c1
InChIInChI=1S/C17H15AsN2O6/c1-10-5-12(9-19)7-13(6-10)17(23)26-18(24,25)15-4-3-14(22)8-16(15)20-11(2)21/h3-8,22H,1-2H3,(H,20,21)(H,24,25)
InChIKeyCWOYEAQPVSKLEV-UHFFFAOYSA-N
XLogP0.96
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid (CID 174934788) is (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid is CC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cc(C)cc(C#N)c1.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid?
The InChIKey is CWOYEAQPVSKLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15AsN2O6/c1-10-5-12(9-19)7-13(6-10)17(23)26-18(24,25)15-4-3-14(22)8-16(15)20-11(2)21/h3-8,22H,1-2H3,(H,20,21)(H,24,25).
What are the key properties of (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid?
(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid has a molecular weight of 418.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid is sourced from PubChem (CID 174934788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).