methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C26H27BrN2O7 — CID 73263843

IUPACmethyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cc(Br)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H27BrN2O7/c1-35-26(34)17-5-3-16(4-6-17)22-21(23(31)19-15-18(27)7-8-20(19)30)24(32)25(33)29(22)10-2-9-28-11-13-36-14-12-28/h3-8,15,22,30-31H,2,9-14H2,1H3
InChIKeyBKIHCVHJBFCZMA-UHFFFAOYSA-N
MW559.41 g/mol
LogP3.09
Rot. Bonds7

About methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73263843) has the molecular formula C26H27BrN2O7 and a molecular weight of 559.41 g/mol. Its IUPAC name is methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73263843
Molecular FormulaC26H27BrN2O7
Molecular Weight559.41 g/mol
Exact Mass558.10
IUPAC Namemethyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cc(Br)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H27BrN2O7/c1-35-26(34)17-5-3-16(4-6-17)22-21(23(31)19-15-18(27)7-8-20(19)30)24(32)25(33)29(22)10-2-9-28-11-13-36-14-12-28/h3-8,15,22,30-31H,2,9-14H2,1H3
InChIKeyBKIHCVHJBFCZMA-UHFFFAOYSA-N
XLogP3.09
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 53.09
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-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-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-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73263903
(5R)-4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836172
methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 18828512
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5162779
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836788
5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3532381
5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 73263834
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
methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4635885
(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98128038
methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4635525

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73263843) is methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3cc(Br)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is BKIHCVHJBFCZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O7/c1-35-26(34)17-5-3-16(4-6-17)22-21(23(31)19-15-18(27)7-8-20(19)30)24(32)25(33)29(22)10-2-9-28-11-13-36-14-12-28/h3-8,15,22,30-31H,2,9-14H2,1H3.
What are the key properties of methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 559.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73263843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).