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

C28H28N2O3 — CID 5160309

IUPAC3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C28H28N2O3/c1-4-32-25-16-13-22(18-26(25)33-5-2)17-24-28(31)30(19-21-9-7-6-8-10-21)27(29-24)23-14-11-20(3)12-15-23/h6-18H,4-5,19H2,1-3H3
InChIKeyBGEPFIUUXHTZJB-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.62
Rot. Bonds8

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

3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one (PubChem CID 5160309) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
PubChem CID5160309
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C28H28N2O3/c1-4-32-25-16-13-22(18-26(25)33-5-2)17-24-28(31)30(19-21-9-7-6-8-10-21)27(29-24)23-14-11-20(3)12-15-23/h6-18H,4-5,19H2,1-3H3
InChIKeyBGEPFIUUXHTZJB-UHFFFAOYSA-N
XLogP5.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
CID 2067551
2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
CID 4015764
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imidazol-4-one
CID 91989029
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126239826
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 6178970
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 1021341

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one?
The IUPAC name of 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one (CID 5160309) is 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one.
What is the SMILES notation for 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one?
The canonical SMILES for 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one is CCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OCC.
What is the InChIKey of 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one?
The InChIKey is BGEPFIUUXHTZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-4-32-25-16-13-22(18-26(25)33-5-2)17-24-28(31)30(19-21-9-7-6-8-10-21)27(29-24)23-14-11-20(3)12-15-23/h6-18H,4-5,19H2,1-3H3.
What are the key properties of 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one?
3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one has a molecular weight of 440.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 5160309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).