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

C12H13ClO5 — CID 135740943

IUPAC2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1cccc(C(O)C(=O)O)c1CC(=O)CCl
InChIInChI=1S/C12H13ClO5/c1-18-10-4-2-3-8(11(15)12(16)17)9(10)5-7(14)6-13/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyKCSLCOOOWXRNLL-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.16
Rot. Bonds6

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

2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid (PubChem CID 135740943) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
PubChem CID135740943
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1cccc(C(O)C(=O)O)c1CC(=O)CCl
InChIInChI=1S/C12H13ClO5/c1-18-10-4-2-3-8(11(15)12(16)17)9(10)5-7(14)6-13/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyKCSLCOOOWXRNLL-UHFFFAOYSA-N
XLogP1.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
2-hydroxy-2-(3-methoxy-2-propan-2-yloxyphenyl)acetic acid
CID 117352972
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
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
2-[2-(chloromethyl)-6-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656433
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid (CID 135740943) is 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid is COc1cccc(C(O)C(=O)O)c1CC(=O)CCl.
What is the InChIKey of 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is KCSLCOOOWXRNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-18-10-4-2-3-8(11(15)12(16)17)9(10)5-7(14)6-13/h2-4,11,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 272.68 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).