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

C20H20N2O5 — CID 46688572

IUPAC2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1
InChIInChI=1S/C20H20N2O5/c1-14-3-2-4-17(11-14)26-9-10-27-19(24)16-7-5-15(6-8-16)13-22-18(23)12-21-20(22)25/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)
InChIKeyITDGQIAAGNVAIS-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.28
Rot. Bonds7

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

2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46688572) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID46688572
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1
InChIInChI=1S/C20H20N2O5/c1-14-3-2-4-17(11-14)26-9-10-27-19(24)16-7-5-15(6-8-16)13-22-18(23)12-21-20(22)25/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)
InChIKeyITDGQIAAGNVAIS-UHFFFAOYSA-N
XLogP2.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404577
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076
2-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 18137040
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-(3-methylphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646110
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738407
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 27704396
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46688572) is 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is Cc1cccc(OCCOC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is ITDGQIAAGNVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14-3-2-4-17(11-14)26-9-10-27-19(24)16-7-5-15(6-8-16)13-22-18(23)12-21-20(22)25/h2-8,11H,9-10,12-13H2,1H3,(H,21,25).
What are the key properties of 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46688572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).