4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one

C12H12N2O4 — CID 136591209

IUPAC4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(C=C2N=CNC2=O)cc(OC)c1O
InChIInChI=1S/C12H12N2O4/c1-17-9-4-7(5-10(18-2)11(9)15)3-8-12(16)14-6-13-8/h3-6,15H,1-2H3,(H,13,14,16)
InChIKeyYYHQRYROONCAML-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.91
Rot. Bonds3

About 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one

4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136591209) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136591209
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(C=C2N=CNC2=O)cc(OC)c1O
InChIInChI=1S/C12H12N2O4/c1-17-9-4-7(5-10(18-2)11(9)15)3-8-12(16)14-6-13-8/h3-6,15H,1-2H3,(H,13,14,16)
InChIKeyYYHQRYROONCAML-UHFFFAOYSA-N
XLogP0.91
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Imino-1-methyl-5-(2,4,5-trimethoxybenzylidene)-4-imidazolidinone
CID 9551956
polyandrocarpamine A
CID 135519301
(5Z)-2-imino-1-methyl-5-(3,4,5-trimethoxybenzylidene)imidazolidin-4-one
CID 5725391
4-Hydroxy-6-(3,4,5-trimethoxyphenyl)-pyrimidine
CID 135754689
Sinapoylagmatine
CID 129662367
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
CID 118729943
(5Z)-3-methyl-2-propylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 136033539
(4Z)-2-amino-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one;hydrochloride
CID 177653955
(5E)-2-imino-1-methyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one;hydrochloride
CID 177653984
(5E)-2-imino-1,3-dimethyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one;hydrochloride
CID 177655217
(Z)-5-(4-hydroxy-3,5-dimethoxybenzylidene)imidazolidine-2,4-dione
CID 6006953
CID 146674643
CID 146674643

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136591209) is 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1cc(C=C2N=CNC2=O)cc(OC)c1O.
What is the InChIKey of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is YYHQRYROONCAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-4-7(5-10(18-2)11(9)15)3-8-12(16)14-6-13-8/h3-6,15H,1-2H3,(H,13,14,16).
What are the key properties of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 248.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136591209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).