methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C27H30N2O7 — CID 73263903

IUPACmethyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H30N2O7/c1-17-4-9-21(30)20(16-17)24(31)22-23(18-5-7-19(8-6-18)27(34)35-2)29(26(33)25(22)32)11-3-10-28-12-14-36-15-13-28/h4-9,16,23,30-31H,3,10-15H2,1-2H3
InChIKeyCLDIZWLROBWJPF-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.63
Rot. Bonds7

About methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73263903) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73263903
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Namemethyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H30N2O7/c1-17-4-9-21(30)20(16-17)24(31)22-23(18-5-7-19(8-6-18)27(34)35-2)29(26(33)25(22)32)11-3-10-28-12-14-36-15-13-28/h4-9,16,23,30-31H,3,10-15H2,1-2H3
InChIKeyCLDIZWLROBWJPF-UHFFFAOYSA-N
XLogP2.63
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-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-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73263843
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836788
methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 18828512
(5R)-4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836172
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
5-(4-tert-butylphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 74253295
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98316187
[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate
CID 6026940
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123125
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6123179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73263903) is methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is CLDIZWLROBWJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-17-4-9-21(30)20(16-17)24(31)22-23(18-5-7-19(8-6-18)27(34)35-2)29(26(33)25(22)32)11-3-10-28-12-14-36-15-13-28/h4-9,16,23,30-31H,3,10-15H2,1-2H3.
What are the key properties of methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 494.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73263903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).