2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid

C12H13ClO4 — CID 134657772

IUPAC2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
SMILESCc1c(CC(=O)CCl)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-7-8(5-9(14)6-13)3-2-4-10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyIAWLLSVCTRFYBP-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.46
Rot. Bonds5

About 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid

2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid (PubChem CID 134657772) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
PubChem CID134657772
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
SMILESCc1c(CC(=O)CCl)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-7-8(5-9(14)6-13)3-2-4-10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyIAWLLSVCTRFYBP-UHFFFAOYSA-N
XLogP1.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.46
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-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656433
2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
CID 135740943
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657587
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 166641994
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid (CID 134657772) is 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid is Cc1c(CC(=O)CCl)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid?
The InChIKey is IAWLLSVCTRFYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7-8(5-9(14)6-13)3-2-4-10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid?
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid has a molecular weight of 256.69 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).