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

C12H12Cl2O4 — CID 134656433

IUPAC2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cccc(CCl)c1C(O)C(=O)O
InChIInChI=1S/C12H12Cl2O4/c13-5-8-3-1-2-7(4-9(15)6-14)10(8)11(16)12(17)18/h1-3,11,16H,4-6H2,(H,17,18)
InChIKeyANAZNQXNQZEJEN-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.89
Rot. Bonds6

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

2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656433) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656433
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cccc(CCl)c1C(O)C(=O)O
InChIInChI=1S/C12H12Cl2O4/c13-5-8-3-1-2-7(4-9(15)6-14)10(8)11(16)12(17)18/h1-3,11,16H,4-6H2,(H,17,18)
InChIKeyANAZNQXNQZEJEN-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.89
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-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
2-[3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 166641994
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657587
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
CID 135740943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656433) is 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1cccc(CCl)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ANAZNQXNQZEJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c13-5-8-3-1-2-7(4-9(15)6-14)10(8)11(16)12(17)18/h1-3,11,16H,4-6H2,(H,17,18).
What are the key properties of 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 291.13 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).