4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one

C25H28O3 — CID 54691104

IUPAC4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one
SMILESC=CC(C1=C(O)CC(CCC)(CCc2ccccc2)OC1=O)c1ccccc1
InChIInChI=1S/C25H28O3/c1-3-16-25(17-15-19-11-7-5-8-12-19)18-22(26)23(24(27)28-25)21(4-2)20-13-9-6-10-14-20/h4-14,21,26H,2-3,15-18H2,1H3
InChIKeyJMDSLWXUUIGCIE-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.89
Rot. Bonds8

About 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one

4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one (PubChem CID 54691104) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one
PubChem CID54691104
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one
SMILESC=CC(C1=C(O)CC(CCC)(CCc2ccccc2)OC1=O)c1ccccc1
InChIInChI=1S/C25H28O3/c1-3-16-25(17-15-19-11-7-5-8-12-19)18-22(26)23(24(27)28-25)21(4-2)20-13-9-6-10-14-20/h4-14,21,26H,2-3,15-18H2,1H3
InChIKeyJMDSLWXUUIGCIE-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one (CID 54691104) is 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one is C=CC(C1=C(O)CC(CCC)(CCc2ccccc2)OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one?
The InChIKey is JMDSLWXUUIGCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-3-16-25(17-15-19-11-7-5-8-12-19)18-22(26)23(24(27)28-25)21(4-2)20-13-9-6-10-14-20/h4-14,21,26H,2-3,15-18H2,1H3.
What are the key properties of 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one?
4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one has a molecular weight of 376.50 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54691104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).