(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate

C19H28AsNO8 — CID 174622348

IUPAC(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCOC(=O)CCC1CCCC1=O
InChIInChI=1S/C11H18O3.C8H10AsNO5/c1-2-8-14-11(13)7-6-9-4-3-5-10(9)12;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h9H,2-8H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyWMSYWVOGHNKPCQ-UHFFFAOYSA-N
MW473.35 g/mol
LogP1.00
Rot. Bonds7

About (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate

(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate (PubChem CID 174622348) has the molecular formula C19H28AsNO8 and a molecular weight of 473.35 g/mol. Its IUPAC name is (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate.

Molecular Properties

Compound Name(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate
PubChem CID174622348
Molecular FormulaC19H28AsNO8
Molecular Weight473.35 g/mol
Exact Mass473.10
IUPAC Name(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCOC(=O)CCC1CCCC1=O
InChIInChI=1S/C11H18O3.C8H10AsNO5/c1-2-8-14-11(13)7-6-9-4-3-5-10(9)12;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h9H,2-8H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyWMSYWVOGHNKPCQ-UHFFFAOYSA-N
XLogP1.00
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate?
The IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate (CID 174622348) is (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate.
What is the SMILES notation for (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate?
The canonical SMILES for (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate is CC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCOC(=O)CCC1CCCC1=O.
What is the InChIKey of (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate?
The InChIKey is WMSYWVOGHNKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3.C8H10AsNO5/c1-2-8-14-11(13)7-6-9-4-3-5-10(9)12;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15/h9H,2-8H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate?
(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate has a molecular weight of 473.35 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate is sourced from PubChem (CID 174622348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).