ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C28H25NO7 — CID 108708165

IUPACethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H25NO7/c1-3-36-28(34)19-10-8-17(9-11-19)16-29-24(18-12-14-20(30)15-13-18)23(26(32)27(29)33)25(31)21-6-4-5-7-22(21)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+
InChIKeyNUUIRXDLPFEFQW-WJTDDFOZSA-N
MW487.51 g/mol
LogP4.20
Rot. Bonds7

About ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108708165) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108708165
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Nameethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H25NO7/c1-3-36-28(34)19-10-8-17(9-11-19)16-29-24(18-12-14-20(30)15-13-18)23(26(32)27(29)33)25(31)21-6-4-5-7-22(21)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+
InChIKeyNUUIRXDLPFEFQW-WJTDDFOZSA-N
XLogP4.20
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.20
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-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694450
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
ethyl 4-[[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708200
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108690539
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713285
4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689765
ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708182
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108708165) is ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is NUUIRXDLPFEFQW-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO7/c1-3-36-28(34)19-10-8-17(9-11-19)16-29-24(18-12-14-20(30)15-13-18)23(26(32)27(29)33)25(31)21-6-4-5-7-22(21)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+.
What are the key properties of ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108708165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).