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

C27H30N2O7 — CID 18828512

IUPACmethyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccccc3OC)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H30N2O7/c1-34-21-7-4-3-6-20(21)24(30)22-23(18-8-10-19(11-9-18)27(33)35-2)29(26(32)25(22)31)13-5-12-28-14-16-36-17-15-28/h3-4,6-11,23,30H,5,12-17H2,1-2H3/b24-22+
InChIKeyHYHXYEKIDKDFBP-ZNTNEXAZSA-N
MW494.54 g/mol
LogP2.63
Rot. Bonds8

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

methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 18828512) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID18828512
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Namemethyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccccc3OC)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H30N2O7/c1-34-21-7-4-3-6-20(21)24(30)22-23(18-8-10-19(11-9-18)27(33)35-2)29(26(32)25(22)31)13-5-12-28-14-16-36-17-15-28/h3-4,6-11,23,30H,5,12-17H2,1-2H3/b24-22+
InChIKeyHYHXYEKIDKDFBP-ZNTNEXAZSA-N
XLogP2.63
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18828506
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
methyl 4-[3-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73263903
methyl 4-[3-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73263843
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 18828499
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18828579
[4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate
CID 3474925
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586
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
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168110
methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4635885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 18828512) is methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccccc3OC)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is HYHXYEKIDKDFBP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-34-21-7-4-3-6-20(21)24(30)22-23(18-8-10-19(11-9-18)27(33)35-2)29(26(32)25(22)31)13-5-12-28-14-16-36-17-15-28/h3-4,6-11,23,30H,5,12-17H2,1-2H3/b24-22+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)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, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 18828512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).