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

C26H21NO6 — CID 108667466

IUPACmethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H21NO6/c1-32-20-11-7-6-10-19(20)22-21(23(28)16-8-4-3-5-9-16)24(29)25(30)27(22)18-14-12-17(13-15-18)26(31)33-2/h3-15,22,28H,1-2H3/b23-21+
InChIKeyLHMLPTQTYHAHHE-XTQSDGFTSA-N
MW443.46 g/mol
LogP4.11
Rot. Bonds5

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

methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108667466) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108667466
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H21NO6/c1-32-20-11-7-6-10-19(20)22-21(23(28)16-8-4-3-5-9-16)24(29)25(30)27(22)18-14-12-17(13-15-18)26(31)33-2/h3-15,22,28H,1-2H3/b23-21+
InChIKeyLHMLPTQTYHAHHE-XTQSDGFTSA-N
XLogP4.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
methyl 4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667489
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 58044946
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667458
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667808
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717818
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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667469
methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108667466) is methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LHMLPTQTYHAHHE-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21NO6/c1-32-20-11-7-6-10-19(20)22-21(23(28)16-8-4-3-5-9-16)24(29)25(30)27(22)18-14-12-17(13-15-18)26(31)33-2/h3-15,22,28H,1-2H3/b23-21+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108667466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).