(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione

C19H17NO4 — CID 68546590

IUPAC(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=Cc2ccccn2)C(C)=O)ccc1O
InChIInChI=1S/C19H17NO4/c1-13(21)16(12-15-5-3-4-10-20-15)17(22)8-6-14-7-9-18(23)19(11-14)24-2/h3-12,23H,1-2H3/b8-6+,16-12?
InChIKeyPHVQURKUHHZWKU-ZUQJHFSSSA-N
MW323.35 g/mol
LogP3.05
Rot. Bonds6

About (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione

(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione (PubChem CID 68546590) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione
PubChem CID68546590
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=Cc2ccccn2)C(C)=O)ccc1O
InChIInChI=1S/C19H17NO4/c1-13(21)16(12-15-5-3-4-10-20-15)17(22)8-6-14-7-9-18(23)19(11-14)24-2/h3-12,23H,1-2H3/b8-6+,16-12?
InChIKeyPHVQURKUHHZWKU-ZUQJHFSSSA-N
XLogP3.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
CID 68555102
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
(2Z)-N-methoxy-N-methyl-3-oxo-2-(pyridin-2-ylmethylidene)butanamide
CID 11550424
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methylhepta-1,4,6-trien-3-one
CID 15941759
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
CID 56663003
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione?
The IUPAC name of (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione (CID 68546590) is (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione is COc1cc(/C=C/C(=O)C(=Cc2ccccn2)C(C)=O)ccc1O.
What is the InChIKey of (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione?
The InChIKey is PHVQURKUHHZWKU-ZUQJHFSSSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13(21)16(12-15-5-3-4-10-20-15)17(22)8-6-14-7-9-18(23)19(11-14)24-2/h3-12,23H,1-2H3/b8-6+,16-12?.
What are the key properties of (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione?
(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione has a molecular weight of 323.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione is sourced from PubChem (CID 68546590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).