(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one

C28H28N2O3 — CID 2067551

IUPAC(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(C)cc3)C2=O)cc1OCC
InChIInChI=1S/C28H28N2O3/c1-5-32-25-16-13-21(18-26(25)33-6-2)17-24-28(31)30(22-14-11-19(3)12-15-22)27(29-24)23-10-8-7-9-20(23)4/h7-18H,5-6H2,1-4H3/b24-17+
InChIKeyCMSSBULPLNCNLF-JJIBRWJFSA-N
MW440.54 g/mol
LogP5.94
Rot. Bonds7

About (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one (PubChem CID 2067551) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
PubChem CID2067551
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(C)cc3)C2=O)cc1OCC
InChIInChI=1S/C28H28N2O3/c1-5-32-25-16-13-21(18-26(25)33-6-2)17-24-28(31)30(22-14-11-19(3)12-15-22)27(29-24)23-10-8-7-9-20(23)4/h7-18H,5-6H2,1-4H3/b24-17+
InChIKeyCMSSBULPLNCNLF-JJIBRWJFSA-N
XLogP5.94
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one
CID 2066854
5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imidazol-4-one
CID 91989029
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 5160309
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6260080
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2865404
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 1274962
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297427
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one?
The IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one (CID 2067551) is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one is CCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(C)cc3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one?
The InChIKey is CMSSBULPLNCNLF-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-32-25-16-13-21(18-26(25)33-6-2)17-24-28(31)30(22-14-11-19(3)12-15-22)27(29-24)23-10-8-7-9-20(23)4/h7-18H,5-6H2,1-4H3/b24-17+.
What are the key properties of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one?
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 440.54 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 2067551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).