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

C28H25NO7 — CID 108667552

IUPACmethyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)C2c2ccccc2OC)c1
InChIInChI=1S/C28H25NO7/c1-16-14-19(34-2)12-13-20(16)25(30)23-24(21-10-5-6-11-22(21)35-3)29(27(32)26(23)31)18-9-7-8-17(15-18)28(33)36-4/h5-15,24,30H,1-4H3/b25-23+
InChIKeyMNZSLGDJKIDYLU-WJTDDFOZSA-N
MW487.51 g/mol
LogP4.43
Rot. Bonds6

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

methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108667552) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108667552
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namemethyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)C2c2ccccc2OC)c1
InChIInChI=1S/C28H25NO7/c1-16-14-19(34-2)12-13-20(16)25(30)23-24(21-10-5-6-11-22(21)35-3)29(27(32)26(23)31)18-9-7-8-17(15-18)28(33)36-4/h5-15,24,30H,1-4H3/b25-23+
InChIKeyMNZSLGDJKIDYLU-WJTDDFOZSA-N
XLogP4.43
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667554
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578612
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
methyl 3-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666622
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667548
methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665643
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579377
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632
ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108667552) is methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)C2c2ccccc2OC)c1.
What is the InChIKey of methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MNZSLGDJKIDYLU-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO7/c1-16-14-19(34-2)12-13-20(16)25(30)23-24(21-10-5-6-11-22(21)35-3)29(27(32)26(23)31)18-9-7-8-17(15-18)28(33)36-4/h5-15,24,30H,1-4H3/b25-23+.
What are the key properties of methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108667552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).