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

C27H25BrN2O3 — CID 2066854

IUPAC(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(Br)cc3)C2=O)cc1OCC
InChIInChI=1S/C27H25BrN2O3/c1-4-32-24-15-10-19(17-25(24)33-5-2)16-23-27(31)30(21-13-11-20(28)12-14-21)26(29-23)22-9-7-6-8-18(22)3/h6-17H,4-5H2,1-3H3/b23-16+
InChIKeyHUCWHKANNIFCFW-XQNSMLJCSA-N
MW505.41 g/mol
LogP6.39
Rot. Bonds7

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

(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one (PubChem CID 2066854) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one
PubChem CID2066854
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC Name(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(Br)cc3)C2=O)cc1OCC
InChIInChI=1S/C27H25BrN2O3/c1-4-32-24-15-10-19(17-25(24)33-5-2)16-23-27(31)30(21-13-11-20(28)12-14-21)26(29-23)22-9-7-6-8-18(22)3/h6-17H,4-5H2,1-3H3/b23-16+
InChIKeyHUCWHKANNIFCFW-XQNSMLJCSA-N
XLogP6.39
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.39
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)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
CID 2067551
5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imidazol-4-one
CID 91989029
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3948743
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 5160309
(5Z)-3-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 6066849
(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
CID 126003395
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 1274962

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one?
The IUPAC name of (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one (CID 2066854) is (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one.
What is the SMILES notation for (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one?
The canonical SMILES for (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one is CCOc1ccc(/C=C2/N=C(c3ccccc3C)N(c3ccc(Br)cc3)C2=O)cc1OCC.
What is the InChIKey of (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one?
The InChIKey is HUCWHKANNIFCFW-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-4-32-24-15-10-19(17-25(24)33-5-2)16-23-27(31)30(21-13-11-20(28)12-14-21)26(29-23)22-9-7-6-8-18(22)3/h6-17H,4-5H2,1-3H3/b23-16+.
What are the key properties of (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one?
(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one has a molecular weight of 505.41 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one is sourced from PubChem (CID 2066854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).