(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one

C16H15NO2 — CID 44725763

IUPAC(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCc1cc(O)cc(C)c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C16H15NO2/c1-11-9-14(18)10-12(2)15(11)3-4-16(19)13-5-7-17-8-6-13/h3-10,18H,1-2H3/b4-3+
InChIKeyKRHLGHDIXXCBGL-ONEGZZNKSA-N
MW253.30 g/mol
LogP3.30
Rot. Bonds3

About (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one

(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 44725763) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID44725763
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCc1cc(O)cc(C)c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C16H15NO2/c1-11-9-14(18)10-12(2)15(11)3-4-16(19)13-5-7-17-8-6-13/h3-10,18H,1-2H3/b4-3+
InChIKeyKRHLGHDIXXCBGL-ONEGZZNKSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-ylbut-2-en-1-one
CID 86070863
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
(E)-1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 14440598
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-3-(8-methylquinolin-6-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 166208877
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-3-(2,5-dichlorophenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 178162630
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 122388500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one (CID 44725763) is (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one is Cc1cc(O)cc(C)c1/C=C/C(=O)c1ccncc1.
What is the InChIKey of (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is KRHLGHDIXXCBGL-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11-9-14(18)10-12(2)15(11)3-4-16(19)13-5-7-17-8-6-13/h3-10,18H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 253.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 44725763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).