(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid

C23H22AsNO7 — CID 175248281

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C15H12O2.C8H10AsNO5/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h1-11H,(H,16,17);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyNBUGBPJPGYQYNJ-UHFFFAOYSA-N
MW499.35 g/mol
LogP2.47
Rot. Bonds5

About (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid

(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid (PubChem CID 175248281) has the molecular formula C23H22AsNO7 and a molecular weight of 499.35 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
PubChem CID175248281
Molecular FormulaC23H22AsNO7
Molecular Weight499.35 g/mol
Exact Mass499.06
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C15H12O2.C8H10AsNO5/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h1-11H,(H,16,17);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyNBUGBPJPGYQYNJ-UHFFFAOYSA-N
XLogP2.47
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.47
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid (CID 175248281) is (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)c1cccc(C=Cc2ccccc2)c1.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid?
The InChIKey is NBUGBPJPGYQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C8H10AsNO5/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h1-11H,(H,16,17);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid?
(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid has a molecular weight of 499.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 175248281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).