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

C21H22N2O3 — CID 136895921

IUPAC(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3C)NC2=O)cc(OC)c1
InChIInChI=1S/C21H22N2O3/c1-14-6-4-5-7-16(14)8-9-20-22-19(21(24)23-20)12-15-10-17(25-2)13-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)/b19-12+
InChIKeyXZSHYTXXGFYRNH-XDHOZWIPSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds6

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

(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136895921) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one
PubChem CID136895921
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3C)NC2=O)cc(OC)c1
InChIInChI=1S/C21H22N2O3/c1-14-6-4-5-7-16(14)8-9-20-22-19(21(24)23-20)12-15-10-17(25-2)13-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)/b19-12+
InChIKeyXZSHYTXXGFYRNH-XDHOZWIPSA-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-(3-chlorophenyl)ethyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895928
(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894586
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895712
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809
(4Z)-2-[2-(4-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893446
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491
(4Z)-2-[2-(3-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893445
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136894907
(4E)-4-benzylidene-2-[2-(2-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136893383
(4E)-2-[2-(4-methoxyphenyl)ethyl]-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893228
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one (CID 136895921) is (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one is COc1cc(/C=C2/N=C(CCc3ccccc3C)NC2=O)cc(OC)c1.
What is the InChIKey of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is XZSHYTXXGFYRNH-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-6-4-5-7-16(14)8-9-20-22-19(21(24)23-20)12-15-10-17(25-2)13-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)/b19-12+.
What are the key properties of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-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-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).