1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one

C21H13NO3 — CID 24818804

IUPAC1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCOc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12
InChIInChI=1S/C21H13NO3/c1-24-18-6-4-7-19-20(18)21(23)16-13-14(9-11-17(16)25-19)8-10-15-5-2-3-12-22-15/h2-7,9,11-13H,1H3
InChIKeyRSDCCDQDEKHOBB-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.75
Rot. Bonds1

About 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one

1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one (PubChem CID 24818804) has the molecular formula C21H13NO3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one.

Molecular Properties

Compound Name1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
PubChem CID24818804
Molecular FormulaC21H13NO3
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC Name1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
SMILESCOc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12
InChIInChI=1S/C21H13NO3/c1-24-18-6-4-7-19-20(18)21(23)16-13-14(9-11-17(16)25-19)8-10-15-5-2-3-12-22-15/h2-7,9,11-13H,1H3
InChIKeyRSDCCDQDEKHOBB-UHFFFAOYSA-N
XLogP3.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The IUPAC name of 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one (CID 24818804) is 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one.
What is the SMILES notation for 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The canonical SMILES for 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one is COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12.
What is the InChIKey of 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
The InChIKey is RSDCCDQDEKHOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3/c1-24-18-6-4-7-19-20(18)21(23)16-13-14(9-11-17(16)25-19)8-10-15-5-2-3-12-22-15/h2-7,9,11-13H,1H3.
What are the key properties of 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one?
1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one has a molecular weight of 327.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one is sourced from PubChem (CID 24818804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).