ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C28H25NO6 — CID 108669388

IUPACethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(C)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H25NO6/c1-4-35-28(34)20-6-5-7-21(15-20)29-24(18-10-12-22(30)13-11-18)23(26(32)27(29)33)25(31)19-9-8-16(2)17(3)14-19/h5-15,24,30-31H,4H2,1-3H3/b25-23+
InChIKeyAZMIAIKVUGLMRB-WJTDDFOZSA-N
MW471.51 g/mol
LogP4.81
Rot. Bonds5

About ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108669388) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108669388
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Nameethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(C)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H25NO6/c1-4-35-28(34)20-6-5-7-21(15-20)29-24(18-10-12-22(30)13-11-18)23(26(32)27(29)33)25(31)19-9-8-16(2)17(3)14-19/h5-15,24,30-31H,4H2,1-3H3/b25-23+
InChIKeyAZMIAIKVUGLMRB-WJTDDFOZSA-N
XLogP4.81
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669405
ethyl 3-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669421
methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683454
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616532
propyl 3-[(3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708671
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682080
propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708615
ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685228
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417
ethyl 3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682118
ethyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108669388) is ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(C)c3)C2c2ccc(O)cc2)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AZMIAIKVUGLMRB-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO6/c1-4-35-28(34)20-6-5-7-21(15-20)29-24(18-10-12-22(30)13-11-18)23(26(32)27(29)33)25(31)19-9-8-16(2)17(3)14-19/h5-15,24,30-31H,4H2,1-3H3/b25-23+.
What are the key properties of ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108669388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).