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

C25H22N2O4 — CID 5348654

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(c3cccc(C)c3)N(c3ccc(O)cc3)C2=O)cc1OC
InChIInChI=1S/C25H22N2O4/c1-16-5-4-6-18(13-16)24-26-21(14-17-7-12-22(30-2)23(15-17)31-3)25(29)27(24)19-8-10-20(28)11-9-19/h4-15,28H,1-3H3/b21-14+
InChIKeyIAKHMPWQNQXCEO-KGENOOAVSA-N
MW414.46 g/mol
LogP4.55
Rot. Bonds5

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one (PubChem CID 5348654) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
PubChem CID5348654
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(c3cccc(C)c3)N(c3ccc(O)cc3)C2=O)cc1OC
InChIInChI=1S/C25H22N2O4/c1-16-5-4-6-18(13-16)24-26-21(14-17-7-12-22(30-2)23(15-17)31-3)25(29)27(24)19-8-10-20(28)11-9-19/h4-15,28H,1-3H3/b21-14+
InChIKeyIAKHMPWQNQXCEO-KGENOOAVSA-N
XLogP4.55
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 46497390
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 126002853
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 45105619
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105660
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
4-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
CID 162395686

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one (CID 5348654) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one is COc1ccc(/C=C2/N=C(c3cccc(C)c3)N(c3ccc(O)cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one?
The InChIKey is IAKHMPWQNQXCEO-KGENOOAVSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-5-4-6-18(13-16)24-26-21(14-17-7-12-22(30-2)23(15-17)31-3)25(29)27(24)19-8-10-20(28)11-9-19/h4-15,28H,1-3H3/b21-14+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one has a molecular weight of 414.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one is sourced from PubChem (CID 5348654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).