(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate

C17H20AsNO7 — CID 159568651

IUPAC(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C8H10AsNO5/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h3-7H,2H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyMHNKUUNEUPKNAC-UHFFFAOYSA-N
MW425.27 g/mol
LogP0.77
Rot. Bonds4

About (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate

(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate (PubChem CID 159568651) has the molecular formula C17H20AsNO7 and a molecular weight of 425.27 g/mol. Its IUPAC name is (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate.

Molecular Properties

Compound Name(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate
PubChem CID159568651
Molecular FormulaC17H20AsNO7
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C8H10AsNO5/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h3-7H,2H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyMHNKUUNEUPKNAC-UHFFFAOYSA-N
XLogP0.77
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 174652510
CID 158970570
CID 158970570
ethyl 3-acetamidobenzoate
CID 700589
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 160991809
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl benzoate;phthalic acid
CID 159584831
ethyl benzoate;sulfuryl dichloride
CID 159512060
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid
CID 174750488

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate?
The IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate (CID 159568651) is (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate.
What is the SMILES notation for (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate?
The canonical SMILES for (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate is CC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)c1ccccc1.
What is the InChIKey of (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate?
The InChIKey is MHNKUUNEUPKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H10AsNO5/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h3-7H,2H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate?
(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate has a molecular weight of 425.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate is sourced from PubChem (CID 159568651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).