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

C29H27NO7 — CID 108708214

IUPACethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-3-36-23-15-11-20(12-16-23)26(32)24-25(19-9-13-22(31)14-10-19)30(28(34)27(24)33)17-18-5-7-21(8-6-18)29(35)37-4-2/h5-16,25,31-32H,3-4,17H2,1-2H3/b26-24+
InChIKeyZUZHCNFOWSCUBU-SHHOIMCASA-N
MW501.54 g/mol
LogP4.59
Rot. Bonds8

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

ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108708214) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108708214
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Nameethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-3-36-23-15-11-20(12-16-23)26(32)24-25(19-9-13-22(31)14-10-19)30(28(34)27(24)33)17-18-5-7-21(8-6-18)29(35)37-4-2/h5-16,25,31-32H,3-4,17H2,1-2H3/b26-24+
InChIKeyZUZHCNFOWSCUBU-SHHOIMCASA-N
XLogP4.59
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708190
ethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708209
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709165
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708167
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709141
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108708214) is ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ZUZHCNFOWSCUBU-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO7/c1-3-36-23-15-11-20(12-16-23)26(32)24-25(19-9-13-22(31)14-10-19)30(28(34)27(24)33)17-18-5-7-21(8-6-18)29(35)37-4-2/h5-16,25,31-32H,3-4,17H2,1-2H3/b26-24+.
What are the key properties of ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108708214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).