methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate

C21H20F2N2O6 — CID 47094642

IUPACmethyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C21H20F2N2O6/c1-21(16-9-13(22)5-8-17(16)23)19(28)25(20(29)24-21)10-14(26)11-31-15-6-3-12(4-7-15)18(27)30-2/h3-9,14,26H,10-11H2,1-2H3,(H,24,29)
InChIKeyWWFWTKJEQCVVTF-UHFFFAOYSA-N
MW434.40 g/mol
LogP1.96
Rot. Bonds7

About methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate

methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate (PubChem CID 47094642) has the molecular formula C21H20F2N2O6 and a molecular weight of 434.40 g/mol. Its IUPAC name is methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
PubChem CID47094642
Molecular FormulaC21H20F2N2O6
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Namemethyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C21H20F2N2O6/c1-21(16-9-13(22)5-8-17(16)23)19(28)25(20(29)24-21)10-14(26)11-31-15-6-3-12(4-7-15)18(27)30-2/h3-9,14,26H,10-11H2,1-2H3,(H,24,29)
InChIKeyWWFWTKJEQCVVTF-UHFFFAOYSA-N
XLogP1.96
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 18125644
(5R)-5-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-5-methylimidazolidine-2,4-dione
CID 26715930
methyl 2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 78643753
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 46815453
N-[4-[3-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 55665529
3-(3-carbazol-9-yl-2-hydroxypropyl)-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 42944281
(5R)-3-[2-(4-chlorophenoxy)ethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7562071
3-[2-hydroxy-3-(4-methylphenoxy)propyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51222999
3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 46796671
2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 7801352
(5S)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 41142691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate (CID 47094642) is methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is WWFWTKJEQCVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O6/c1-21(16-9-13(22)5-8-17(16)23)19(28)25(20(29)24-21)10-14(26)11-31-15-6-3-12(4-7-15)18(27)30-2/h3-9,14,26H,10-11H2,1-2H3,(H,24,29).
What are the key properties of methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate?
methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 434.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 47094642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).