2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid

C12H14BrClO3 — CID 118814104

IUPAC2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(CCl)cccc1CCCBr
InChIInChI=1S/C12H14BrClO3/c13-6-2-5-8-3-1-4-9(7-14)10(8)11(15)12(16)17/h1,3-4,11,15H,2,5-7H2,(H,16,17)
InChIKeyPTUOIQNXKRHVTA-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid

2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118814104) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID118814104
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Name2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(CCl)cccc1CCCBr
InChIInChI=1S/C12H14BrClO3/c13-6-2-5-8-3-1-4-9(7-14)10(8)11(15)12(16)17/h1,3-4,11,15H,2,5-7H2,(H,16,17)
InChIKeyPTUOIQNXKRHVTA-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.87
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-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656433
2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657497
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363
2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119015861
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid (CID 118814104) is 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1c(CCl)cccc1CCCBr.
What is the InChIKey of 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is PTUOIQNXKRHVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c13-6-2-5-8-3-1-4-9(7-14)10(8)11(15)12(16)17/h1,3-4,11,15H,2,5-7H2,(H,16,17).
What are the key properties of 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid?
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 321.60 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118814104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).