(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide

C20H27AsN2O6 — CID 174311385

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCC(C)CNC(=O)c1ccccc1
InChIInChI=1S/C12H17NO.C8H10AsNO5/c1-3-10(2)9-13-12(14)11-7-5-4-6-8-11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h4-8,10H,3,9H2,1-2H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyPEVQJIAJNYFKHJ-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.37
Rot. Bonds6

About (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide

(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide (PubChem CID 174311385) has the molecular formula C20H27AsN2O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
PubChem CID174311385
Molecular FormulaC20H27AsN2O6
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCC(C)CNC(=O)c1ccccc1
InChIInChI=1S/C12H17NO.C8H10AsNO5/c1-3-10(2)9-13-12(14)11-7-5-4-6-8-11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h4-8,10H,3,9H2,1-2H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyPEVQJIAJNYFKHJ-UHFFFAOYSA-N
XLogP1.37
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide (CID 174311385) is (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCC(C)CNC(=O)c1ccccc1.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide?
The InChIKey is PEVQJIAJNYFKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C8H10AsNO5/c1-3-10(2)9-13-12(14)11-7-5-4-6-8-11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h4-8,10H,3,9H2,1-2H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide?
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide has a molecular weight of 466.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide is sourced from PubChem (CID 174311385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).