(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one

C21H22N2O3 — CID 136894323

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3cccc(C)c3)NC2=O)cc1OC
InChIInChI=1S/C21H22N2O3/c1-14-5-4-6-15(11-14)8-10-20-22-17(21(24)23-20)12-16-7-9-18(25-2)19(13-16)26-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,23,24)/b17-12+
InChIKeyHPVFSJDLIVERBA-SFQUDFHCSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds6

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136894323) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
PubChem CID136894323
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3cccc(C)c3)NC2=O)cc1OC
InChIInChI=1S/C21H22N2O3/c1-14-5-4-6-15(11-14)8-10-20-22-17(21(24)23-20)12-16-7-9-18(25-2)19(13-16)26-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,23,24)/b17-12+
InChIKeyHPVFSJDLIVERBA-SFQUDFHCSA-N
XLogP3.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136895494
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894319
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809
(4Z)-4-[(2-bromophenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894741
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895712
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895928
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895193
(4E)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4Z)-2-[2-(3-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893445

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one (CID 136894323) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(CCc3cccc(C)c3)NC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is HPVFSJDLIVERBA-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-5-4-6-15(11-14)8-10-20-22-17(21(24)23-20)12-16-7-9-18(25-2)19(13-16)26-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,23,24)/b17-12+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 350.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).