(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one

C18H17N3O4 — CID 136894561

IUPAC(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccnc3)NC2=O)cc(OC)c1OC
InChIInChI=1S/C18H17N3O4/c1-23-14-8-11(9-15(24-2)16(14)25-3)7-13-18(22)21-17(20-13)12-5-4-6-19-10-12/h4-10H,1-3H3,(H,20,21,22)/b13-7+
InChIKeyOQKHOXJQRLPIKX-NTUHNPAUSA-N
MW339.35 g/mol
LogP2.02
Rot. Bonds5

About (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894561) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894561
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccnc3)NC2=O)cc(OC)c1OC
InChIInChI=1S/C18H17N3O4/c1-23-14-8-11(9-15(24-2)16(14)25-3)7-13-18(22)21-17(20-13)12-5-4-6-19-10-12/h4-10H,1-3H3,(H,20,21,22)/b13-7+
InChIKeyOQKHOXJQRLPIKX-NTUHNPAUSA-N
XLogP2.02
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893263
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894308
(4E)-2-pyridin-4-yl-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893246
(4E)-2-pyridin-3-yl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893190
(4Z)-4-[(2-fluorophenyl)methylidene]-2-pyridin-3-yl-1H-imidazol-5-one
CID 136893570
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895149
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
(4E)-2-(4-chlorophenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893256
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136895677
3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 5388745
(4E)-2-(2,6-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895912
(4E)-2-(2,6-dimethoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893798

Frequently Asked Questions

What is the IUPAC name of (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136894561) is (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1cc(/C=C2/N=C(c3cccnc3)NC2=O)cc(OC)c1OC.
What is the InChIKey of (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is OQKHOXJQRLPIKX-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-14-8-11(9-15(24-2)16(14)25-3)7-13-18(22)21-17(20-13)12-5-4-6-19-10-12/h4-10H,1-3H3,(H,20,21,22)/b13-7+.
What are the key properties of (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 339.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).