4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

C14H17BrO5 — CID 65298642

IUPAC4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(Br)c(C(=O)CC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H17BrO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyRDOBJLUEHPIVOR-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.15
Rot. Bonds6

About 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65298642) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65298642
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(Br)c(C(=O)CC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H17BrO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyRDOBJLUEHPIVOR-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
CID 146405826
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
CID 162226625
5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 62931067

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 65298642) is 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is COc1cc(Br)c(C(=O)CC(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is RDOBJLUEHPIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18).
What are the key properties of 4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 3.15, 6 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-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65298642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).