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

C28H25NO7 — CID 108695712

IUPACmethyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2c2cccc(O)c2)c1
InChIInChI=1S/C28H25NO7/c1-3-36-22-9-5-7-20(15-22)25(31)23-24(19-6-4-8-21(30)14-19)29(27(33)26(23)32)16-17-10-12-18(13-11-17)28(34)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+
InChIKeyKPFCWOGFZQGJOF-WJTDDFOZSA-N
MW487.51 g/mol
LogP4.20
Rot. Bonds7

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

methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108695712) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108695712
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namemethyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2c2cccc(O)c2)c1
InChIInChI=1S/C28H25NO7/c1-3-36-22-9-5-7-20(15-22)25(31)23-24(19-6-4-8-21(30)14-19)29(27(33)26(23)32)16-17-10-12-18(13-11-17)28(34)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+
InChIKeyKPFCWOGFZQGJOF-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

methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695723
4-[[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598514
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698888
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698920
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647843
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170097
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699833
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108617268
methyl 4-[[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695718

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108695712) is methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2c2cccc(O)c2)c1.
What is the InChIKey of methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is KPFCWOGFZQGJOF-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO7/c1-3-36-22-9-5-7-20(15-22)25(31)23-24(19-6-4-8-21(30)14-19)29(27(33)26(23)32)16-17-10-12-18(13-11-17)28(34)35-2/h4-15,24,30-31H,3,16H2,1-2H3/b25-23+.
What are the key properties of methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-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 methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).