(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid

C19H22AsNO8 — CID 174545832

IUPAC(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cccc(COCCCO)c1
InChIInChI=1S/C19H22AsNO8/c1-13(23)21-18-11-16(24)6-7-17(18)20(26,27)29-19(25)15-5-2-4-14(10-15)12-28-9-3-8-22/h2,4-7,10-11,22,24H,3,8-9,12H2,1H3,(H,21,23)(H,26,27)
InChIKeyBISNTCJGERVMBG-UHFFFAOYSA-N
MW467.31 g/mol
LogP0.68
Rot. Bonds9

About (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid

(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid (PubChem CID 174545832) has the molecular formula C19H22AsNO8 and a molecular weight of 467.31 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid
PubChem CID174545832
Molecular FormulaC19H22AsNO8
Molecular Weight467.31 g/mol
Exact Mass467.06
IUPAC Name(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cccc(COCCCO)c1
InChIInChI=1S/C19H22AsNO8/c1-13(23)21-18-11-16(24)6-7-17(18)20(26,27)29-19(25)15-5-2-4-14(10-15)12-28-9-3-8-22/h2,4-7,10-11,22,24H,3,8-9,12H2,1H3,(H,21,23)(H,26,27)
InChIKeyBISNTCJGERVMBG-UHFFFAOYSA-N
XLogP0.68
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
CID 174934788
(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
CID 174725050
(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
CID 174472080
(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
CID 174961146
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
CID 82353102
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
1-[3-(2-hydroxyethoxymethyl)phenyl]ethanone;1-[3-(propoxymethyl)phenyl]ethanone
CID 162210994
(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
CID 174793571
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid (CID 174545832) is (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid is CC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1cccc(COCCCO)c1.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid?
The InChIKey is BISNTCJGERVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22AsNO8/c1-13(23)21-18-11-16(24)6-7-17(18)20(26,27)29-19(25)15-5-2-4-14(10-15)12-28-9-3-8-22/h2,4-7,10-11,22,24H,3,8-9,12H2,1H3,(H,21,23)(H,26,27).
What are the key properties of (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid?
(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid has a molecular weight of 467.31 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid is sourced from PubChem (CID 174545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).