[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate

C17H16O4 — CID 5376076

IUPAC[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
SMILESCCCC(=O)Oc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIInChI=1S/C17H16O4/c1-2-6-16(18)21-15-11-14(20-17(19)12-15)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+
InChIKeyBDUJQYQJNKLCNQ-MDZDMXLPSA-N
MW284.31 g/mol
LogP3.52
Rot. Bonds5

About [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate

[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate (PubChem CID 5376076) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate.

Molecular Properties

Compound Name[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
PubChem CID5376076
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
SMILESCCCC(=O)Oc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIInChI=1S/C17H16O4/c1-2-6-16(18)21-15-11-14(20-17(19)12-15)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+
InChIKeyBDUJQYQJNKLCNQ-MDZDMXLPSA-N
XLogP3.52
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate 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 [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate?
The IUPAC name of [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate (CID 5376076) is [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate.
What is the SMILES notation for [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate?
The canonical SMILES for [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate is CCCC(=O)Oc1cc(/C=C/c2ccccc2)oc(=O)c1.
What is the InChIKey of [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate?
The InChIKey is BDUJQYQJNKLCNQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-6-16(18)21-15-11-14(20-17(19)12-15)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+.
What are the key properties of [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate?
[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate has a molecular weight of 284.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate is sourced from PubChem (CID 5376076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).