2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one

C13H9ClO3 — CID 156769778

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one
SMILESO=c1ccoc(/C=C/c2ccc(Cl)cc2)c1O
InChIInChI=1S/C13H9ClO3/c14-10-4-1-9(2-5-10)3-6-12-13(16)11(15)7-8-17-12/h1-8,16H/b6-3+
InChIKeyBWBZONRRKBEGGU-ZZXKWVIFSA-N
MW248.67 g/mol
LogP3.17
Rot. Bonds2

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one

2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one (PubChem CID 156769778) has the molecular formula C13H9ClO3 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one
PubChem CID156769778
Molecular FormulaC13H9ClO3
Molecular Weight248.67 g/mol
Exact Mass248.02
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one
SMILESO=c1ccoc(/C=C/c2ccc(Cl)cc2)c1O
InChIInChI=1S/C13H9ClO3/c14-10-4-1-9(2-5-10)3-6-12-13(16)11(15)7-8-17-12/h1-8,16H/b6-3+
InChIKeyBWBZONRRKBEGGU-ZZXKWVIFSA-N
XLogP3.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one (CID 156769778) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one is O=c1ccoc(/C=C/c2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one?
The InChIKey is BWBZONRRKBEGGU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9ClO3/c14-10-4-1-9(2-5-10)3-6-12-13(16)11(15)7-8-17-12/h1-8,16H/b6-3+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one?
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one has a molecular weight of 248.67 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 156769778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).