(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid

C24H24AsNO7 — CID 174658194

IUPAC(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24AsNO7/c1-17(27)26-23-15-20(28)10-13-22(23)25(30,31)33-24(29)14-9-18-7-11-21(12-8-18)32-16-19-5-3-2-4-6-19/h2-8,10-13,15,28H,9,14,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyDRIANRYKZFNKCO-UHFFFAOYSA-N
MW513.38 g/mol
LogP2.67
Rot. Bonds9

About (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid

(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid (PubChem CID 174658194) has the molecular formula C24H24AsNO7 and a molecular weight of 513.38 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid
PubChem CID174658194
Molecular FormulaC24H24AsNO7
Molecular Weight513.38 g/mol
Exact Mass513.08
IUPAC Name(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24AsNO7/c1-17(27)26-23-15-20(28)10-13-22(23)25(30,31)33-24(29)14-9-18-7-11-21(12-8-18)32-16-19-5-3-2-4-6-19/h2-8,10-13,15,28H,9,14,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyDRIANRYKZFNKCO-UHFFFAOYSA-N
XLogP2.67
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 2-[2-acetamido-4-(4-phenylmethoxyphenyl)phenyl]acetate
CID 59509332
N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
CID 86073966
(2-acetamido-4-hydroxyphenyl)-(3-cyano-5-methylbenzoyl)oxyarsinic acid
CID 174934788

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid (CID 174658194) is (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid is CC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid?
The InChIKey is DRIANRYKZFNKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24AsNO7/c1-17(27)26-23-15-20(28)10-13-22(23)25(30,31)33-24(29)14-9-18-7-11-21(12-8-18)32-16-19-5-3-2-4-6-19/h2-8,10-13,15,28H,9,14,16H2,1H3,(H,26,27)(H,30,31).
What are the key properties of (2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid?
(2-acetamido-4-hydroxyphenyl)-[3-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid has a molecular weight of 513.38 g/mol, XLogP of 2.67, 9 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-(4-phenylmethoxyphenyl)propanoyloxy]arsinic acid is sourced from PubChem (CID 174658194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).