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

C16H20N2O6 — CID 2866433

IUPACmethyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C16H20N2O6/c1-16(2)14(21)18(15(22)17-16)8-11(19)9-24-12-6-4-10(5-7-12)13(20)23-3/h4-7,11,19H,8-9H2,1-3H3,(H,17,22)
InChIKeyVVAHNCUXZFSDJR-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.54
Rot. Bonds6

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

methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate (PubChem CID 2866433) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
PubChem CID2866433
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C16H20N2O6/c1-16(2)14(21)18(15(22)17-16)8-11(19)9-24-12-6-4-10(5-7-12)13(20)23-3/h4-7,11,19H,8-9H2,1-3H3,(H,17,22)
InChIKeyVVAHNCUXZFSDJR-UHFFFAOYSA-N
XLogP0.54
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate
CID 12238216
Benzoic acid, 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-, methyl ester
CID 559935
4-(2-Hydroxy-3-isopropylamino-propoxy)-benzoic acid methyl ester
CID 12238214
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603445
Propyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 2909751
Methyl 4-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 2998463
3-[2-Hydroxy-3-[2-(piperidine-1-carbonyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 3133086
(5-Acetyl-2-ethoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821744
Ethenyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
CID 13040890
[3-(Tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate
CID 13231034
[3-(Tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate
CID 13231035
4-[4-(3-Cycloheptyl-2,4,5-trioxoimidazolidin-1-yl)cyclohexyl]oxybenzoic acid
CID 156020366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate (CID 2866433) is methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is VVAHNCUXZFSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2)14(21)18(15(22)17-16)8-11(19)9-24-12-6-4-10(5-7-12)13(20)23-3/h4-7,11,19H,8-9H2,1-3H3,(H,17,22).
What are the key properties of methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate?
methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 336.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 2866433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).