2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid

C12H12BrClO4 — CID 134656322

IUPAC2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1ccc(C(O)C(=O)O)c(CBr)c1
InChIInChI=1S/C12H12BrClO4/c13-6-8-5-7(10(15)3-4-14)1-2-9(8)11(16)12(17)18/h1-2,5,11,16H,3-4,6H2,(H,17,18)
InChIKeyFBAHSIHBICLLLK-UHFFFAOYSA-N
MW335.58 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid

2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656322) has the molecular formula C12H12BrClO4 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656322
Molecular FormulaC12H12BrClO4
Molecular Weight335.58 g/mol
Exact Mass333.96
IUPAC Name2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1ccc(C(O)C(=O)O)c(CBr)c1
InChIInChI=1S/C12H12BrClO4/c13-6-8-5-7(10(15)3-4-14)1-2-9(8)11(16)12(17)18/h1-2,5,11,16H,3-4,6H2,(H,17,18)
InChIKeyFBAHSIHBICLLLK-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
3-bromo-1-[3-(bromomethyl)-4-(difluoromethyl)phenyl]propan-1-one
CID 131405733
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid (CID 134656322) is 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid is O=C(CCCl)c1ccc(C(O)C(=O)O)c(CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is FBAHSIHBICLLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO4/c13-6-8-5-7(10(15)3-4-14)1-2-9(8)11(16)12(17)18/h1-2,5,11,16H,3-4,6H2,(H,17,18).
What are the key properties of 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid?
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 335.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).