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

C17H22N2O6 — CID 18125644

IUPACmethyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCCC1(C)NC(=O)N(CC(O)COc2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C17H22N2O6/c1-4-17(2)15(22)19(16(23)18-17)9-12(20)10-25-13-7-5-11(6-8-13)14(21)24-3/h5-8,12,20H,4,9-10H2,1-3H3,(H,18,23)
InChIKeyWXHBXTBPRVDGFV-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.93
Rot. Bonds7

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

methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate (PubChem CID 18125644) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
PubChem CID18125644
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCCC1(C)NC(=O)N(CC(O)COc2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C17H22N2O6/c1-4-17(2)15(22)19(16(23)18-17)9-12(20)10-25-13-7-5-11(6-8-13)14(21)24-3/h5-8,12,20H,4,9-10H2,1-3H3,(H,18,23)
InChIKeyWXHBXTBPRVDGFV-UHFFFAOYSA-N
XLogP0.93
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate with MolForge

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Related Compounds

methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 47094642
(5R)-5-ethyl-3-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-5-methylimidazolidine-2,4-dione
CID 31570678
5-butyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086975
methyl 4-[2-hydroxy-3-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]propoxy]benzoate
CID 46664481
3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-methyl-5-propylimidazolidine-2,4-dione
CID 94389630
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
5-hexyl-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18275453
3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 55410388
(5R)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 94389930
3-[2-hydroxy-3-(4-methylphenoxy)propyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51222999
ethyl 4-[3-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 24562492

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate (CID 18125644) is methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate is CCC1(C)NC(=O)N(CC(O)COc2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is WXHBXTBPRVDGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-4-17(2)15(22)19(16(23)18-17)9-12(20)10-25-13-7-5-11(6-8-13)14(21)24-3/h5-8,12,20H,4,9-10H2,1-3H3,(H,18,23).
What are the key properties of methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
methyl 4-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 350.37 g/mol, XLogP of 0.93, 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-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 18125644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).