2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate

C21H29BrO9 — CID 167179504

IUPAC2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate
SMILESCCOc1cc(OCC)c(C(=O)CCC(=O)OCCOC(=O)C(O)CBr)cc1OCC
InChIInChI=1S/C21H29BrO9/c1-4-27-17-12-19(29-6-3)18(28-5-2)11-14(17)15(23)7-8-20(25)30-9-10-31-21(26)16(24)13-22/h11-12,16,24H,4-10,13H2,1-3H3
InChIKeyQCBSOQOGPJOVJJ-UHFFFAOYSA-N
MW505.36 g/mol
LogP2.69
Rot. Bonds15

About 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate

2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate (PubChem CID 167179504) has the molecular formula C21H29BrO9 and a molecular weight of 505.36 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate
PubChem CID167179504
Molecular FormulaC21H29BrO9
Molecular Weight505.36 g/mol
Exact Mass504.10
IUPAC Name2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate
SMILESCCOc1cc(OCC)c(C(=O)CCC(=O)OCCOC(=O)C(O)CBr)cc1OCC
InChIInChI=1S/C21H29BrO9/c1-4-27-17-12-19(29-6-3)18(28-5-2)11-14(17)15(23)7-8-20(25)30-9-10-31-21(26)16(24)13-22/h11-12,16,24H,4-10,13H2,1-3H3
InChIKeyQCBSOQOGPJOVJJ-UHFFFAOYSA-N
XLogP2.69
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
CID 166142099
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
1-(2,4-diethoxy-5-hydroxyphenyl)-3-hydroxypropan-1-one
CID 71370054
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
CID 82553262
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate?
The IUPAC name of 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate (CID 167179504) is 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate.
What is the SMILES notation for 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate?
The canonical SMILES for 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate is CCOc1cc(OCC)c(C(=O)CCC(=O)OCCOC(=O)C(O)CBr)cc1OCC.
What is the InChIKey of 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate?
The InChIKey is QCBSOQOGPJOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO9/c1-4-27-17-12-19(29-6-3)18(28-5-2)11-14(17)15(23)7-8-20(25)30-9-10-31-21(26)16(24)13-22/h11-12,16,24H,4-10,13H2,1-3H3.
What are the key properties of 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate?
2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate has a molecular weight of 505.36 g/mol, XLogP of 2.69, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxypropanoyl)oxyethyl 4-oxo-4-(2,4,5-triethoxyphenyl)butanoate is sourced from PubChem (CID 167179504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).