5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid

C13H15BrO4 — CID 55155396

IUPAC5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)CC(=O)O)cc1Br
InChIInChI=1S/C13H15BrO4/c1-8(6-13(16)17)5-11(15)9-3-4-12(18-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyWQJGSWFWTBTRQY-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.14
Rot. Bonds6

About 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid

5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 55155396) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID55155396
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)CC(=O)O)cc1Br
InChIInChI=1S/C13H15BrO4/c1-8(6-13(16)17)5-11(15)9-3-4-12(18-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyWQJGSWFWTBTRQY-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 55155396) is 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid is COc1ccc(C(=O)CC(C)CC(=O)O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is WQJGSWFWTBTRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8(6-13(16)17)5-11(15)9-3-4-12(18-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 55155396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).