(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one

C15H17NO4 — CID 162673644

IUPAC(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
SMILESCOc1cc(/C=C2\CNC=CC2=O)cc(OC)c1OC
InChIInChI=1S/C15H17NO4/c1-18-13-7-10(8-14(19-2)15(13)20-3)6-11-9-16-5-4-12(11)17/h4-8,16H,9H2,1-3H3/b11-6+
InChIKeyQSMDQTKMEXUMSD-IZZDOVSWSA-N
MW275.30 g/mol
LogP1.78
Rot. Bonds4

About (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one

(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one (PubChem CID 162673644) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
PubChem CID162673644
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
SMILESCOc1cc(/C=C2\CNC=CC2=O)cc(OC)c1OC
InChIInChI=1S/C15H17NO4/c1-18-13-7-10(8-14(19-2)15(13)20-3)6-11-9-16-5-4-12(11)17/h4-8,16H,9H2,1-3H3/b11-6+
InChIKeyQSMDQTKMEXUMSD-IZZDOVSWSA-N
XLogP1.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one?
The IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one (CID 162673644) is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one.
What is the SMILES notation for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one?
The canonical SMILES for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one is COc1cc(/C=C2\CNC=CC2=O)cc(OC)c1OC.
What is the InChIKey of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one?
The InChIKey is QSMDQTKMEXUMSD-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-13-7-10(8-14(19-2)15(13)20-3)6-11-9-16-5-4-12(11)17/h4-8,16H,9H2,1-3H3/b11-6+.
What are the key properties of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one?
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one is sourced from PubChem (CID 162673644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).