(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one

C15H14NO2+ — CID 6065152

IUPAC(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C[n+]1cccc(O)c1
InChIInChI=1S/C15H13NO2/c17-14-7-4-10-16(11-14)12-15(18)9-8-13-5-2-1-3-6-13/h1-11H,12H2/p+1/b9-8+
InChIKeyFRUYPBWWWFOUNV-CMDGGOBGSA-O
MW240.28 g/mol
LogP1.96
Rot. Bonds4

About (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one

(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one (PubChem CID 6065152) has the molecular formula C15H14NO2+ and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one
PubChem CID6065152
Molecular FormulaC15H14NO2+
Molecular Weight240.28 g/mol
Exact Mass240.10
IUPAC Name(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C[n+]1cccc(O)c1
InChIInChI=1S/C15H13NO2/c17-14-7-4-10-16(11-14)12-15(18)9-8-13-5-2-1-3-6-13/h1-11H,12H2/p+1/b9-8+
InChIKeyFRUYPBWWWFOUNV-CMDGGOBGSA-O
XLogP1.96
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 144721272
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5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one (CID 6065152) is (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)C[n+]1cccc(O)c1.
What is the InChIKey of (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one?
The InChIKey is FRUYPBWWWFOUNV-CMDGGOBGSA-O. The full InChI is InChI=1S/C15H13NO2/c17-14-7-4-10-16(11-14)12-15(18)9-8-13-5-2-1-3-6-13/h1-11H,12H2/p+1/b9-8+.
What are the key properties of (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one?
(E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one has a molecular weight of 240.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxypyridin-1-ium-1-yl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6065152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).