2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one

C22H15NO2 — CID 25011546

IUPAC2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1C
InChIInChI=1S/C22H15NO2/c1-14-11-18-21(12-15(14)2)25-20-9-7-16(13-19(20)22(18)24)6-8-17-5-3-4-10-23-17/h3-5,7,9-13H,1-2H3
InChIKeyLEYOPGMLCPUUFT-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.36
Rot. Bonds

About 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one

2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one (PubChem CID 25011546) has the molecular formula C22H15NO2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one
PubChem CID25011546
Molecular FormulaC22H15NO2
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1C
InChIInChI=1S/C22H15NO2/c1-14-11-18-21(12-15(14)2)25-20-9-7-16(13-19(20)22(18)24)6-8-17-5-3-4-10-23-17/h3-5,7,9-13H,1-2H3
InChIKeyLEYOPGMLCPUUFT-UHFFFAOYSA-N
XLogP4.36
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The IUPAC name of 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one (CID 25011546) is 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one.
What is the SMILES notation for 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The canonical SMILES for 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one is Cc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1C.
What is the InChIKey of 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The InChIKey is LEYOPGMLCPUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2/c1-14-11-18-21(12-15(14)2)25-20-9-7-16(13-19(20)22(18)24)6-8-17-5-3-4-10-23-17/h3-5,7,9-13H,1-2H3.
What are the key properties of 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one has a molecular weight of 325.37 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(2-pyridin-2-ylethynyl)xanthen-9-one is sourced from PubChem (CID 25011546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).