4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H26N4O4 — CID 1275177

IUPAC4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIInChI=1S/C29H26N4O4/c1-4-37-25-18-20(15-16-24(25)34)17-23-28(35)32(27(30-23)21-11-7-5-8-12-21)26-19(2)31(3)33(29(26)36)22-13-9-6-10-14-22/h5-18,34H,4H2,1-3H3/b23-17+
InChIKeyYSDGGBKKWAVJGN-HAVVHWLPSA-N
MW494.55 g/mol
LogP4.42
Rot. Bonds6

About 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1275177) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1275177
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIInChI=1S/C29H26N4O4/c1-4-37-25-18-20(15-16-24(25)34)17-23-28(35)32(27(30-23)21-11-7-5-8-12-21)26-19(2)31(3)33(29(26)36)22-13-9-6-10-14-22/h5-18,34H,4H2,1-3H3/b23-17+
InChIKeyYSDGGBKKWAVJGN-HAVVHWLPSA-N
XLogP4.42
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
CID 1274959
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 1274962
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636928
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 135704691
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 5160309
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1275177) is 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1cc(/C=C2/N=C(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O.
What is the InChIKey of 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YSDGGBKKWAVJGN-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-4-37-25-18-20(15-16-24(25)34)17-23-28(35)32(27(30-23)21-11-7-5-8-12-21)26-19(2)31(3)33(29(26)36)22-13-9-6-10-14-22/h5-18,34H,4H2,1-3H3/b23-17+.
What are the key properties of 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 494.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1275177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).