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

C14H11NO3 — CID 137079315

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccccn1
InChIInChI=1S/C14H11NO3/c16-12(11-3-1-2-8-15-11)6-4-10-5-7-13(17)14(18)9-10/h1-9,17-18H/b6-4+
InChIKeyOHKXJIBZDKEIKE-GQCTYLIASA-N
MW241.25 g/mol
LogP2.39
Rot. Bonds3

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

(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 137079315) 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-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID137079315
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccccn1
InChIInChI=1S/C14H11NO3/c16-12(11-3-1-2-8-15-11)6-4-10-5-7-13(17)14(18)9-10/h1-9,17-18H/b6-4+
InChIKeyOHKXJIBZDKEIKE-GQCTYLIASA-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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Related Compounds

(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
3-(3-aminophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 3049495
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 166064540
3-[4-(2-hydroxyethoxy)phenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 67799567
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone;hydrobromide
CID 3015591
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one (CID 137079315) is (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1ccccn1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is OHKXJIBZDKEIKE-GQCTYLIASA-N. The full InChI is InChI=1S/C14H11NO3/c16-12(11-3-1-2-8-15-11)6-4-10-5-7-13(17)14(18)9-10/h1-9,17-18H/b6-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-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-2-ylprop-2-en-1-one is sourced from PubChem (CID 137079315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).