tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate

C31H37N3O7 — CID 173281799

IUPACtert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate
SMILESCCCCC1(C)NC(=O)C(=C(O)ON2C(=O)CCC2=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H37N3O7/c1-6-7-18-31(5)32-27(37)26(29(39)41-34-24(35)16-17-25(34)36)33(31)19-20-12-14-21(15-13-20)22-10-8-9-11-23(22)28(38)40-30(2,3)4/h8-15,39H,6-7,16-19H2,1-5H3,(H,32,37)
InChIKeyMXHIZYYFDUBENU-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.95
Rot. Bonds9

About tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate (PubChem CID 173281799) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate
PubChem CID173281799
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Nametert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate
SMILESCCCCC1(C)NC(=O)C(=C(O)ON2C(=O)CCC2=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H37N3O7/c1-6-7-18-31(5)32-27(37)26(29(39)41-34-24(35)16-17-25(34)36)33(31)19-20-12-14-21(15-13-20)22-10-8-9-11-23(22)28(38)40-30(2,3)4/h8-15,39H,6-7,16-19H2,1-5H3,(H,32,37)
InChIKeyMXHIZYYFDUBENU-UHFFFAOYSA-N
XLogP4.95
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate (CID 173281799) is tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate is CCCCC1(C)NC(=O)C(=C(O)ON2C(=O)CCC2=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate?
The InChIKey is MXHIZYYFDUBENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-6-7-18-31(5)32-27(37)26(29(39)41-34-24(35)16-17-25(34)36)33(31)19-20-12-14-21(15-13-20)22-10-8-9-11-23(22)28(38)40-30(2,3)4/h8-15,39H,6-7,16-19H2,1-5H3,(H,32,37).
What are the key properties of tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate has a molecular weight of 563.65 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 173281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).