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

C27H22N2O6 — CID 75617392

IUPACmethyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H22N2O6/c1-16(30)28-20-13-11-17(12-14-20)23-22(24(31)18-7-4-3-5-8-18)25(32)26(33)29(23)21-10-6-9-19(15-21)27(34)35-2/h3-15,23,31H,1-2H3,(H,28,30)
InChIKeySJJJVRIUTJKKFR-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.06
Rot. Bonds5

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

methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 75617392) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID75617392
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Namemethyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H22N2O6/c1-16(30)28-20-13-11-17(12-14-20)23-22(24(31)18-7-4-3-5-8-18)25(32)26(33)29(23)21-10-6-9-19(15-21)27(34)35-2/h3-15,23,31H,1-2H3,(H,28,30)
InChIKeySJJJVRIUTJKKFR-UHFFFAOYSA-N
XLogP4.06
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-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 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598651
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
methyl 3-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598639
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683468
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689
N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795
N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98332816
N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666106
methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683454
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 75617392) is methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SJJJVRIUTJKKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-16(30)28-20-13-11-17(12-14-20)23-22(24(31)18-7-4-3-5-8-18)25(32)26(33)29(23)21-10-6-9-19(15-21)27(34)35-2/h3-15,23,31H,1-2H3,(H,28,30).
What are the key properties of methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 470.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 75617392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).