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

C11H11BrO4 — CID 19921916

IUPAC4-(4-bromo-3-formylphenoxy)butanoic acid
SMILESO=Cc1cc(OCCCC(=O)O)ccc1Br
InChIInChI=1S/C11H11BrO4/c12-10-4-3-9(6-8(10)7-13)16-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)
InChIKeyKVAYXCYYUWIBQC-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.51
Rot. Bonds6

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

4-(4-bromo-3-formylphenoxy)butanoic acid (PubChem CID 19921916) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-(4-bromo-3-formylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-formylphenoxy)butanoic acid
PubChem CID19921916
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name4-(4-bromo-3-formylphenoxy)butanoic acid
SMILESO=Cc1cc(OCCCC(=O)O)ccc1Br
InChIInChI=1S/C11H11BrO4/c12-10-4-3-9(6-8(10)7-13)16-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)
InChIKeyKVAYXCYYUWIBQC-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
CID 115741679
6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91267434
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
2-(4-bromo-3-formylphenoxy)-N-(2-methoxyethyl)acetamide
CID 81494620
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
CID 91241235
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
7-(4-formylphenoxy)heptanoic acid
CID 169448959
(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514453
2-bromo-5-[(3,5-difluorophenyl)methoxy]benzaldehyde
CID 105403669
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
CID 63841466

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-formylphenoxy)butanoic acid?
The IUPAC name of 4-(4-bromo-3-formylphenoxy)butanoic acid (CID 19921916) is 4-(4-bromo-3-formylphenoxy)butanoic acid.
What is the SMILES notation for 4-(4-bromo-3-formylphenoxy)butanoic acid?
The canonical SMILES for 4-(4-bromo-3-formylphenoxy)butanoic acid is O=Cc1cc(OCCCC(=O)O)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-formylphenoxy)butanoic acid?
The InChIKey is KVAYXCYYUWIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-10-4-3-9(6-8(10)7-13)16-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15).
What are the key properties of 4-(4-bromo-3-formylphenoxy)butanoic acid?
4-(4-bromo-3-formylphenoxy)butanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-formylphenoxy)butanoic acid is sourced from PubChem (CID 19921916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).