2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid

C12H11ClO5 — CID 118814149

IUPAC2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
SMILESO=Cc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1
InChIInChI=1S/C12H11ClO5/c13-4-3-10(15)9-5-7(6-14)1-2-8(9)11(16)12(17)18/h1-2,5-6,11,16H,3-4H2,(H,17,18)
InChIKeyWTJOHYNCXUKNNJ-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.43
Rot. Bonds6

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

2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid (PubChem CID 118814149) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
PubChem CID118814149
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
SMILESO=Cc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1
InChIInChI=1S/C12H11ClO5/c13-4-3-10(15)9-5-7(6-14)1-2-8(9)11(16)12(17)18/h1-2,5-6,11,16H,3-4H2,(H,17,18)
InChIKeyWTJOHYNCXUKNNJ-UHFFFAOYSA-N
XLogP1.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
4-bromo-3-(3-chloropropanoyl)benzaldehyde
CID 134627856
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656322
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid (CID 118814149) is 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid is O=Cc1ccc(C(O)C(=O)O)c(C(=O)CCCl)c1.
What is the InChIKey of 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid?
The InChIKey is WTJOHYNCXUKNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-4-3-10(15)9-5-7(6-14)1-2-8(9)11(16)12(17)18/h1-2,5-6,11,16H,3-4H2,(H,17,18).
What are the key properties of 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid has a molecular weight of 270.67 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118814149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).