3-(3-bromo-4-methoxyphenyl)butanoic acid

C11H13BrO3 — CID 82049975

IUPAC3-(3-bromo-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(C)CC(=O)O)cc1Br
InChIInChI=1S/C11H13BrO3/c1-7(5-11(13)14)8-3-4-10(15-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyQCHOSZXNGWSYBE-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.04
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)butanoic acid

3-(3-bromo-4-methoxyphenyl)butanoic acid (PubChem CID 82049975) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)butanoic acid
PubChem CID82049975
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(C(C)CC(=O)O)cc1Br
InChIInChI=1S/C11H13BrO3/c1-7(5-11(13)14)8-3-4-10(15-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyQCHOSZXNGWSYBE-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
CID 84813959
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
3-[3-(2-fluorophenyl)-4-methoxyphenyl]butanoic acid
CID 82543265
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)butanoic acid (CID 82049975) is 3-(3-bromo-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)butanoic acid is COc1ccc(C(C)CC(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)butanoic acid?
The InChIKey is QCHOSZXNGWSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7(5-11(13)14)8-3-4-10(15-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)butanoic acid?
3-(3-bromo-4-methoxyphenyl)butanoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 82049975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).