3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

C20H15NO3 — CID 146552729

IUPAC3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#Cc3ccccc3)cc2)c1O
InChIInChI=1S/C20H15NO3/c22-18-12-13-24-19(20(18)23)14-21-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-13,21,23H,14H2
InChIKeyJQGUZYZBNARKAJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.36
Rot. Bonds3

About 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (PubChem CID 146552729) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
PubChem CID146552729
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#Cc3ccccc3)cc2)c1O
InChIInChI=1S/C20H15NO3/c22-18-12-13-24-19(20(18)23)14-21-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-13,21,23H,14H2
InChIKeyJQGUZYZBNARKAJ-UHFFFAOYSA-N
XLogP3.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-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-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (CID 146552729) is 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is O=c1ccoc(CNc2ccc(C#Cc3ccccc3)cc2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The InChIKey is JQGUZYZBNARKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-18-12-13-24-19(20(18)23)14-21-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-13,21,23H,14H2.
What are the key properties of 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one has a molecular weight of 317.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 146552729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).