3-(2-phenylethynyl)pyran-4-one

C13H8O2 — CID 175842389

IUPAC3-(2-phenylethynyl)pyran-4-one
SMILESO=c1ccocc1C#Cc1ccccc1
InChIInChI=1S/C13H8O2/c14-13-8-9-15-10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyNDRNYORLXDDXQG-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.04
Rot. Bonds

About 3-(2-phenylethynyl)pyran-4-one

3-(2-phenylethynyl)pyran-4-one (PubChem CID 175842389) has the molecular formula C13H8O2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(2-phenylethynyl)pyran-4-one.

Molecular Properties

Compound Name3-(2-phenylethynyl)pyran-4-one
PubChem CID175842389
Molecular FormulaC13H8O2
Molecular Weight196.20 g/mol
Exact Mass196.05
IUPAC Name3-(2-phenylethynyl)pyran-4-one
SMILESO=c1ccocc1C#Cc1ccccc1
InChIInChI=1S/C13H8O2/c14-13-8-9-15-10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyNDRNYORLXDDXQG-UHFFFAOYSA-N
XLogP2.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)pyran-4-one?
The IUPAC name of 3-(2-phenylethynyl)pyran-4-one (CID 175842389) is 3-(2-phenylethynyl)pyran-4-one.
What is the SMILES notation for 3-(2-phenylethynyl)pyran-4-one?
The canonical SMILES for 3-(2-phenylethynyl)pyran-4-one is O=c1ccocc1C#Cc1ccccc1.
What is the InChIKey of 3-(2-phenylethynyl)pyran-4-one?
The InChIKey is NDRNYORLXDDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c14-13-8-9-15-10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10H.
What are the key properties of 3-(2-phenylethynyl)pyran-4-one?
3-(2-phenylethynyl)pyran-4-one has a molecular weight of 196.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)pyran-4-one is sourced from PubChem (CID 175842389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).