[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C21H26N2O6 — CID 8671766

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCCOc1ccc(C(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-2-28-16-9-7-15(8-10-16)17(24)14-29-18(25)6-5-13-23-19(26)21(22-20(23)27)11-3-4-12-21/h7-10H,2-6,11-14H2,1H3,(H,22,27)
InChIKeyJXBATQFNRUHZEM-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.46
Rot. Bonds9

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671766) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671766
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCCOc1ccc(C(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-2-28-16-9-7-15(8-10-16)17(24)14-29-18(25)6-5-13-23-19(26)21(22-20(23)27)11-3-4-12-21/h7-10H,2-6,11-14H2,1H3,(H,22,27)
InChIKeyJXBATQFNRUHZEM-UHFFFAOYSA-N
XLogP2.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703358
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821480
[2-oxo-2-(4-propylphenyl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444300
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-ethoxybenzamide
CID 41491110
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671767
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 40633110
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469529
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671671
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822113
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671744
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822176

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671766) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is CCOc1ccc(C(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is JXBATQFNRUHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-2-28-16-9-7-15(8-10-16)17(24)14-29-18(25)6-5-13-23-19(26)21(22-20(23)27)11-3-4-12-21/h7-10H,2-6,11-14H2,1H3,(H,22,27).
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 402.45 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).