4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid

C14H17BrO5 — CID 43330587

IUPAC4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1cc(Br)c(C(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C14H17BrO5/c1-3-19-12-7-9(11(16)5-6-14(17)18)10(15)8-13(12)20-4-2/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyLDQSXNHSUANARW-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.29
Rot. Bonds8

About 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid

4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid (PubChem CID 43330587) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
PubChem CID43330587
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1cc(Br)c(C(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C14H17BrO5/c1-3-19-12-7-9(11(16)5-6-14(17)18)10(15)8-13(12)20-4-2/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyLDQSXNHSUANARW-UHFFFAOYSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
CID 43330604
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82053193
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
CID 166142099

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid (CID 43330587) is 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid is CCOc1cc(Br)c(C(=O)CCC(=O)O)cc1OCC.
What is the InChIKey of 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is LDQSXNHSUANARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-19-12-7-9(11(16)5-6-14(17)18)10(15)8-13(12)20-4-2/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid?
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 43330587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).