(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one

C17H15N3O3 — CID 136893263

IUPAC(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2cccnc2)C(=O)N1
InChIInChI=1S/C17H15N3O3/c1-22-13-6-3-7-14(23-2)15(13)16-19-12(17(21)20-16)9-11-5-4-8-18-10-11/h3-10H,1-2H3,(H,19,20,21)/b12-9+
InChIKeyYAFMJSBSUXRLMV-FMIVXFBMSA-N
MW309.33 g/mol
LogP2.02
Rot. Bonds4

About (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one

(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893263) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893263
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2cccnc2)C(=O)N1
InChIInChI=1S/C17H15N3O3/c1-22-13-6-3-7-14(23-2)15(13)16-19-12(17(21)20-16)9-11-5-4-8-18-10-11/h3-10H,1-2H3,(H,19,20,21)/b12-9+
InChIKeyYAFMJSBSUXRLMV-FMIVXFBMSA-N
XLogP2.02
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.02
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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Related Compounds

(4E)-2-(2,6-dimethoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893798
(4E)-2-(2,6-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895912
(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894561
(4E)-2-pyridin-4-yl-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893246
(4E)-2-(2,6-dimethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895374
(4E)-2-(4-chlorophenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893256
(4E)-4-benzylidene-2-(2-methoxyphenyl)-1H-imidazol-5-one
CID 136893365
3-[(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]pyridine;hydrochloride
CID 68961384
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894308
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895149
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136895677

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one (CID 136893263) is (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one is COc1cccc(OC)c1C1=N/C(=C/c2cccnc2)C(=O)N1.
What is the InChIKey of (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is YAFMJSBSUXRLMV-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-22-13-6-3-7-14(23-2)15(13)16-19-12(17(21)20-16)9-11-5-4-8-18-10-11/h3-10H,1-2H3,(H,19,20,21)/b12-9+.
What are the key properties of (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 309.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).