3-bromo-4-(1-carboxypropoxy)benzoic acid

C11H11BrO5 — CID 64662563

IUPAC3-bromo-4-(1-carboxypropoxy)benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1Br)C(=O)O
InChIInChI=1S/C11H11BrO5/c1-2-8(11(15)16)17-9-4-3-6(10(13)14)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyRPJJOVJXVXIJAX-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.39
Rot. Bonds5

About 3-bromo-4-(1-carboxypropoxy)benzoic acid

3-bromo-4-(1-carboxypropoxy)benzoic acid (PubChem CID 64662563) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-bromo-4-(1-carboxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1-carboxypropoxy)benzoic acid
PubChem CID64662563
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name3-bromo-4-(1-carboxypropoxy)benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1Br)C(=O)O
InChIInChI=1S/C11H11BrO5/c1-2-8(11(15)16)17-9-4-3-6(10(13)14)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyRPJJOVJXVXIJAX-UHFFFAOYSA-N
XLogP2.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
CID 54452091
2-(2-bromophenoxy)butanoic acid
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2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103490829
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-carboxypropoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(1-carboxypropoxy)benzoic acid (CID 64662563) is 3-bromo-4-(1-carboxypropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1-carboxypropoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(1-carboxypropoxy)benzoic acid is CCC(Oc1ccc(C(=O)O)cc1Br)C(=O)O.
What is the InChIKey of 3-bromo-4-(1-carboxypropoxy)benzoic acid?
The InChIKey is RPJJOVJXVXIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-2-8(11(15)16)17-9-4-3-6(10(13)14)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-4-(1-carboxypropoxy)benzoic acid?
3-bromo-4-(1-carboxypropoxy)benzoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-carboxypropoxy)benzoic acid is sourced from PubChem (CID 64662563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).