(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid

C11H12Br2O4 — CID 103548086

IUPAC(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
SMILESCOc1cc(Br)c(O[C@H](C)CC(=O)O)cc1Br
InChIInChI=1S/C11H12Br2O4/c1-6(3-11(14)15)17-10-5-7(12)9(16-2)4-8(10)13/h4-6H,3H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyLDCWBXOVMOXFJE-ZCFIWIBFSA-N
MW368.02 g/mol
LogP3.46
Rot. Bonds5

About (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid

(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid (PubChem CID 103548086) has the molecular formula C11H12Br2O4 and a molecular weight of 368.02 g/mol. Its IUPAC name is (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
PubChem CID103548086
Molecular FormulaC11H12Br2O4
Molecular Weight368.02 g/mol
Exact Mass365.91
IUPAC Name(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
SMILESCOc1cc(Br)c(O[C@H](C)CC(=O)O)cc1Br
InChIInChI=1S/C11H12Br2O4/c1-6(3-11(14)15)17-10-5-7(12)9(16-2)4-8(10)13/h4-6H,3H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyLDCWBXOVMOXFJE-ZCFIWIBFSA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.02
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
2-(2,5-dibromo-4-methoxyphenoxy)propan-1-amine
CID 79415829
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
4-(2-bromo-4-methylphenoxy)pentan-2-one
CID 64699329
(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
CID 107722370
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid?
The IUPAC name of (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid (CID 103548086) is (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid.
What is the SMILES notation for (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid?
The canonical SMILES for (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid is COc1cc(Br)c(O[C@H](C)CC(=O)O)cc1Br.
What is the InChIKey of (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid?
The InChIKey is LDCWBXOVMOXFJE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12Br2O4/c1-6(3-11(14)15)17-10-5-7(12)9(16-2)4-8(10)13/h4-6H,3H2,1-2H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid?
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid has a molecular weight of 368.02 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid is sourced from PubChem (CID 103548086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).