(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

C14H11NO4 — CID 170746428

IUPAC(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H11NO4/c16-11(6-4-9-3-1-2-8-15-9)10-5-7-12(17)14(19)13(10)18/h1-8,17-19H/b6-4+
InChIKeyIREPXCQQWBUOPK-GQCTYLIASA-N
MW257.25 g/mol
LogP2.09
Rot. Bonds3

About (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 170746428) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
PubChem CID170746428
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H11NO4/c16-11(6-4-9-3-1-2-8-15-9)10-5-7-12(17)14(19)13(10)18/h1-8,17-19H/b6-4+
InChIKeyIREPXCQQWBUOPK-GQCTYLIASA-N
XLogP2.09
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-(2-aminophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 102588923
(Z)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92965064
(E)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 6305667
(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 169450958
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 6008977
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
CID 139185658
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(E)-1-[3-hydroxy-2,4-bis(morpholin-4-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 44578811
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (CID 170746428) is (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccccn1)c1ccc(O)c(O)c1O.
What is the InChIKey of (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is IREPXCQQWBUOPK-GQCTYLIASA-N. The full InChI is InChI=1S/C14H11NO4/c16-11(6-4-9-3-1-2-8-15-9)10-5-7-12(17)14(19)13(10)18/h1-8,17-19H/b6-4+.
What are the key properties of (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 257.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 170746428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).