2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C17H21BrN2O5 — CID 8703261

IUPAC2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC1(C)NC(=O)N(CCCC(=O)OCCOc2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H21BrN2O5/c1-17(2)15(22)20(16(23)19-17)9-3-4-14(21)25-11-10-24-13-7-5-12(18)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,23)
InChIKeyUWUDNHCYJPUNOF-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.48
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8703261) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID8703261
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC1(C)NC(=O)N(CCCC(=O)OCCOc2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H21BrN2O5/c1-17(2)15(22)20(16(23)19-17)9-3-4-14(21)25-11-10-24-13-7-5-12(18)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,23)
InChIKeyUWUDNHCYJPUNOF-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.48
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

3-(4-fluorophenoxy)propyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46815141
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703358
2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47093906
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-phenoxyethyl)butanamide
CID 18111139
N-[2-(4-chlorophenoxy)ethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 47008586
5,5-dimethyl-3-[2-(4-propoxyphenoxy)ethyl]imidazolidine-2,4-dione
CID 47003689
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484
(2,4-dichlorophenyl)methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703126
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-(3-fluorophenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8677358

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8703261) is 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is CC1(C)NC(=O)N(CCCC(=O)OCCOc2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is UWUDNHCYJPUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-17(2)15(22)20(16(23)19-17)9-3-4-14(21)25-11-10-24-13-7-5-12(18)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,23).
What are the key properties of 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 413.27 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8703261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).