2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid

C11H11BrO5 — CID 4763755

IUPAC2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
SMILESCOc1cc(C=O)cc(Br)c1OC(C)C(=O)O
InChIInChI=1S/C11H11BrO5/c1-6(11(14)15)17-10-8(12)3-7(5-13)4-9(10)16-2/h3-6H,1-2H3,(H,14,15)
InChIKeyMUDVJGBXKHWZCK-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.12
Rot. Bonds5

About 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid

2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid (PubChem CID 4763755) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
PubChem CID4763755
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
SMILESCOc1cc(C=O)cc(Br)c1OC(C)C(=O)O
InChIInChI=1S/C11H11BrO5/c1-6(11(14)15)17-10-8(12)3-7(5-13)4-9(10)16-2/h3-6H,1-2H3,(H,14,15)
InChIKeyMUDVJGBXKHWZCK-UHFFFAOYSA-N
XLogP2.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-propan-2-ylpropanamide
CID 43627073
(2R)-2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126412624
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid
CID 83525294
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072
methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid?
The IUPAC name of 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid (CID 4763755) is 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid.
What is the SMILES notation for 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid?
The canonical SMILES for 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid is COc1cc(C=O)cc(Br)c1OC(C)C(=O)O.
What is the InChIKey of 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid?
The InChIKey is MUDVJGBXKHWZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-6(11(14)15)17-10-8(12)3-7(5-13)4-9(10)16-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid?
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 4763755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).