2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid

C11H12BrClO3 — CID 134656204

IUPAC2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(Br)cc1CCCCl
InChIInChI=1S/C11H12BrClO3/c12-8-3-4-9(10(14)11(15)16)7(6-8)2-1-5-13/h3-4,6,10,14H,1-2,5H2,(H,15,16)
InChIKeyCPUJTPNXRAZDRG-UHFFFAOYSA-N
MW307.57 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid

2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656204) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656204
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(Br)cc1CCCCl
InChIInChI=1S/C11H12BrClO3/c12-8-3-4-9(10(14)11(15)16)7(6-8)2-1-5-13/h3-4,6,10,14H,1-2,5H2,(H,15,16)
InChIKeyCPUJTPNXRAZDRG-UHFFFAOYSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657979
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid (CID 134656204) is 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(Br)cc1CCCCl.
What is the InChIKey of 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is CPUJTPNXRAZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c12-8-3-4-9(10(14)11(15)16)7(6-8)2-1-5-13/h3-4,6,10,14H,1-2,5H2,(H,15,16).
What are the key properties of 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 307.57 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).