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

C13H15ClO4 — CID 134657065

IUPAC2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1cccc(C(O)C(=O)O)c1CC(=O)CCl
InChIInChI=1S/C13H15ClO4/c1-2-8-4-3-5-10(12(16)13(17)18)11(8)6-9(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyAATXILCNNSWKLS-UHFFFAOYSA-N
MW270.71 g/mol
LogP1.72
Rot. Bonds6

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

2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid (PubChem CID 134657065) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
PubChem CID134657065
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1cccc(C(O)C(=O)O)c1CC(=O)CCl
InChIInChI=1S/C13H15ClO4/c1-2-8-4-3-5-10(12(16)13(17)18)11(8)6-9(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyAATXILCNNSWKLS-UHFFFAOYSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 51.72
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-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
CID 135740943
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065
2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656433
2-[2-(3-bromo-2-oxopropyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657293
2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657561
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
1-chloro-3-(2-ethyl-3-hydroxyphenyl)propan-2-one
CID 170836612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid (CID 134657065) is 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid is CCc1cccc(C(O)C(=O)O)c1CC(=O)CCl.
What is the InChIKey of 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The InChIKey is AATXILCNNSWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-8-4-3-5-10(12(16)13(17)18)11(8)6-9(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid has a molecular weight of 270.71 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).