3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one

C21H14O4 — CID 135376338

IUPAC3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one
SMILESO=c1ccoc(C2Cc3ccc(C#Cc4ccccc4)cc3O2)c1O
InChIInChI=1S/C21H14O4/c22-17-10-11-24-21(20(17)23)19-13-16-9-8-15(12-18(16)25-19)7-6-14-4-2-1-3-5-14/h1-5,8-12,19,23H,13H2
InChIKeyWFNJLPGMKFUGMJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.42
Rot. Bonds1

About 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one

3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one (PubChem CID 135376338) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one
PubChem CID135376338
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one
SMILESO=c1ccoc(C2Cc3ccc(C#Cc4ccccc4)cc3O2)c1O
InChIInChI=1S/C21H14O4/c22-17-10-11-24-21(20(17)23)19-13-16-9-8-15(12-18(16)25-19)7-6-14-4-2-1-3-5-14/h1-5,8-12,19,23H,13H2
InChIKeyWFNJLPGMKFUGMJ-UHFFFAOYSA-N
XLogP3.42
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one (CID 135376338) is 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one is O=c1ccoc(C2Cc3ccc(C#Cc4ccccc4)cc3O2)c1O.
What is the InChIKey of 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one?
The InChIKey is WFNJLPGMKFUGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c22-17-10-11-24-21(20(17)23)19-13-16-9-8-15(12-18(16)25-19)7-6-14-4-2-1-3-5-14/h1-5,8-12,19,23H,13H2.
What are the key properties of 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one?
3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one has a molecular weight of 330.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one is sourced from PubChem (CID 135376338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).