(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

C14H11NO3 — CID 14977359

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1
InChIInChI=1S/C14H11NO3/c16-12(11-2-1-7-15-9-11)5-3-10-4-6-13(17)14(18)8-10/h1-9,17-18H/b5-3+
InChIKeyFGVWMVPACIUGMM-HWKANZROSA-N
MW241.25 g/mol
LogP2.39
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 14977359) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID14977359
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1
InChIInChI=1S/C14H11NO3/c16-12(11-2-1-7-15-9-11)5-3-10-4-6-13(17)14(18)8-10/h1-9,17-18H/b5-3+
InChIKeyFGVWMVPACIUGMM-HWKANZROSA-N
XLogP2.39
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 14977359) is (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is FGVWMVPACIUGMM-HWKANZROSA-N. The full InChI is InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-9-11)5-3-10-4-6-13(17)14(18)8-10/h1-9,17-18H/b5-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 241.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 14977359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).