4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

C14H17BrO4 — CID 82051290

IUPAC4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCC(C)COc1ccc(Br)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H17BrO4/c1-9(2)8-19-13-5-3-10(15)7-11(13)12(16)4-6-14(17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyBMLPEULNMGUNSC-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.53
Rot. Bonds7

About 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (PubChem CID 82051290) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
PubChem CID82051290
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCC(C)COc1ccc(Br)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H17BrO4/c1-9(2)8-19-13-5-3-10(15)7-11(13)12(16)4-6-14(17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyBMLPEULNMGUNSC-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
5-bromo-N'-(3-ethoxypropanoyl)-2-(2-methylpropoxy)benzohydrazide
CID 17051072
3-(2,4-dibromophenoxy)-2-methylpropanoic acid
CID 43538016
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362742

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (CID 82051290) is 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is CC(C)COc1ccc(Br)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is BMLPEULNMGUNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-9(2)8-19-13-5-3-10(15)7-11(13)12(16)4-6-14(17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82051290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).