3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid

C11H11BrO4 — CID 87741890

IUPAC3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)c(O)c(C=O)c1)C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(11(15)16)2-7-3-8(5-13)10(14)9(12)4-7/h3-6,14H,2H2,1H3,(H,15,16)
InChIKeyROWUYHAKFLDXLX-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.23
Rot. Bonds4

About 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid

3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 87741890) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID87741890
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)c(O)c(C=O)c1)C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(11(15)16)2-7-3-8(5-13)10(14)9(12)4-7/h3-6,14H,2H2,1H3,(H,15,16)
InChIKeyROWUYHAKFLDXLX-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 142776546
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
CID 142778160
3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid
CID 84695258
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
CID 23427668
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
CID 67294405

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid (CID 87741890) is 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid is CC(Cc1cc(Br)c(O)c(C=O)c1)C(=O)O.
What is the InChIKey of 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is ROWUYHAKFLDXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(11(15)16)2-7-3-8(5-13)10(14)9(12)4-7/h3-6,14H,2H2,1H3,(H,15,16).
What are the key properties of 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 87741890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).