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

C22H15NO4 — CID 24747810

IUPAC2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCOc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIInChI=1S/C22H15NO4/c1-25-20-12-17-19(13-21(20)26-2)27-18-9-7-14(11-16(18)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3
InChIKeyUYQLKMKGTMAOCF-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.76
Rot. Bonds2

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

2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one (PubChem CID 24747810) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one.

Molecular Properties

Compound Name2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
PubChem CID24747810
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCOc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIInChI=1S/C22H15NO4/c1-25-20-12-17-19(13-21(20)26-2)27-18-9-7-14(11-16(18)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3
InChIKeyUYQLKMKGTMAOCF-UHFFFAOYSA-N
XLogP3.76
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The IUPAC name of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one (CID 24747810) is 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one.
What is the SMILES notation for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The canonical SMILES for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one is COc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC.
What is the InChIKey of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The InChIKey is UYQLKMKGTMAOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-25-20-12-17-19(13-21(20)26-2)27-18-9-7-14(11-16(18)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3.
What are the key properties of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one has a molecular weight of 357.37 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one is sourced from PubChem (CID 24747810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).