[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate

C15H13NO4 — CID 854899

IUPAC[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1
InChIInChI=1S/C15H13NO4/c1-10(17)20-12-5-6-13(15(19)9-12)14(18)8-11-4-2-3-7-16-11/h2-7,9,19H,8H2,1H3
InChIKeyWNDVAZRXXWGYGI-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.14
Rot. Bonds4

About [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate

[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate (PubChem CID 854899) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate
PubChem CID854899
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1
InChIInChI=1S/C15H13NO4/c1-10(17)20-12-5-6-13(15(19)9-12)14(18)8-11-4-2-3-7-16-11/h2-7,9,19H,8H2,1H3
InChIKeyWNDVAZRXXWGYGI-UHFFFAOYSA-N
XLogP2.14
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate?
The IUPAC name of [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate (CID 854899) is [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate.
What is the SMILES notation for [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate?
The canonical SMILES for [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1.
What is the InChIKey of [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate?
The InChIKey is WNDVAZRXXWGYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10(17)20-12-5-6-13(15(19)9-12)14(18)8-11-4-2-3-7-16-11/h2-7,9,19H,8H2,1H3.
What are the key properties of [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate?
[3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate has a molecular weight of 271.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(2-pyridin-2-ylacetyl)phenyl] acetate is sourced from PubChem (CID 854899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).