(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid

C16H16AsNO6 — CID 174956523

IUPAC(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C16H16AsNO6/c1-10-3-5-12(6-4-10)16(21)24-17(22,23)13-7-8-15(20)14(9-13)18-11(2)19/h3-9,20H,1-2H3,(H,18,19)(H,22,23)
InChIKeyISIPRRDIBPDJNV-UHFFFAOYSA-N
MW393.23 g/mol
LogP1.08
Rot. Bonds4

About (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid

(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid (PubChem CID 174956523) has the molecular formula C16H16AsNO6 and a molecular weight of 393.23 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
PubChem CID174956523
Molecular FormulaC16H16AsNO6
Molecular Weight393.23 g/mol
Exact Mass393.02
IUPAC Name(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C16H16AsNO6/c1-10-3-5-12(6-4-10)16(21)24-17(22,23)13-7-8-15(20)14(9-13)18-11(2)19/h3-9,20H,1-2H3,(H,18,19)(H,22,23)
InChIKeyISIPRRDIBPDJNV-UHFFFAOYSA-N
XLogP1.08
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
CID 174793571
(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
CID 174289113
CID 174311569
CID 174311569
(3-acetamido-4-hydroxyphenyl)arsonic acid;hydron
CID 174446645
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
CID 174387815
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
CID 174605336
(3-acetamido-4-hydroxyphenyl)-[(4R)-4-(2,4,5-trifluorophenyl)pentanoyl]oxyarsinic acid
CID 174724250
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
CID 174257876
(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
CID 174432735
(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 174406515
(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
CID 174934788
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid (CID 174956523) is (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid is CC(=O)Nc1cc([As](=O)(O)OC(=O)c2ccc(C)cc2)ccc1O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid?
The InChIKey is ISIPRRDIBPDJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16AsNO6/c1-10-3-5-12(6-4-10)16(21)24-17(22,23)13-7-8-15(20)14(9-13)18-11(2)19/h3-9,20H,1-2H3,(H,18,19)(H,22,23).
What are the key properties of (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid?
(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid has a molecular weight of 393.23 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid is sourced from PubChem (CID 174956523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).