2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid

C12H11BrO3 — CID 170466677

IUPAC2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H11BrO3/c13-8-2-1-3-10-4-6-11(7-5-10)16-9-12(14)15/h4-7H,2,8-9H2,(H,14,15)
InChIKeyQYMXVLAIRNLRIC-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid

2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid (PubChem CID 170466677) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
PubChem CID170466677
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H11BrO3/c13-8-2-1-3-10-4-6-11(7-5-10)16-9-12(14)15/h4-7H,2,8-9H2,(H,14,15)
InChIKeyQYMXVLAIRNLRIC-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 22450855
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
CID 170466052
2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
CID 89074219
2-phenoxyacetic acid;titanium
CID 174896747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid (CID 170466677) is 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid is O=C(O)COc1ccc(C#CCCBr)cc1.
What is the InChIKey of 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid?
The InChIKey is QYMXVLAIRNLRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-8-2-1-3-10-4-6-11(7-5-10)16-9-12(14)15/h4-7H,2,8-9H2,(H,14,15).
What are the key properties of 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid?
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid has a molecular weight of 283.12 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid is sourced from PubChem (CID 170466677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).