3-(2-pyridin-2-ylethynyl)xanthen-9-one

C20H11NO2 — CID 24747825

IUPAC3-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(C#Cc3ccccn3)ccc12
InChIInChI=1S/C20H11NO2/c22-20-16-6-1-2-7-18(16)23-19-13-14(9-11-17(19)20)8-10-15-5-3-4-12-21-15/h1-7,9,11-13H
InChIKeyVRRZZLQCNNNYME-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.74
Rot. Bonds

About 3-(2-pyridin-2-ylethynyl)xanthen-9-one

3-(2-pyridin-2-ylethynyl)xanthen-9-one (PubChem CID 24747825) has the molecular formula C20H11NO2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethynyl)xanthen-9-one.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethynyl)xanthen-9-one
PubChem CID24747825
Molecular FormulaC20H11NO2
Molecular Weight297.31 g/mol
Exact Mass297.08
IUPAC Name3-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(C#Cc3ccccn3)ccc12
InChIInChI=1S/C20H11NO2/c22-20-16-6-1-2-7-18(16)23-19-13-14(9-11-17(19)20)8-10-15-5-3-4-12-21-15/h1-7,9,11-13H
InChIKeyVRRZZLQCNNNYME-UHFFFAOYSA-N
XLogP3.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-pyridin-2-ylethynyl)xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethynyl)xanthen-9-one?
The IUPAC name of 3-(2-pyridin-2-ylethynyl)xanthen-9-one (CID 24747825) is 3-(2-pyridin-2-ylethynyl)xanthen-9-one.
What is the SMILES notation for 3-(2-pyridin-2-ylethynyl)xanthen-9-one?
The canonical SMILES for 3-(2-pyridin-2-ylethynyl)xanthen-9-one is O=c1c2ccccc2oc2cc(C#Cc3ccccn3)ccc12.
What is the InChIKey of 3-(2-pyridin-2-ylethynyl)xanthen-9-one?
The InChIKey is VRRZZLQCNNNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO2/c22-20-16-6-1-2-7-18(16)23-19-13-14(9-11-17(19)20)8-10-15-5-3-4-12-21-15/h1-7,9,11-13H.
What are the key properties of 3-(2-pyridin-2-ylethynyl)xanthen-9-one?
3-(2-pyridin-2-ylethynyl)xanthen-9-one has a molecular weight of 297.31 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethynyl)xanthen-9-one is sourced from PubChem (CID 24747825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).