2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid

C12H11ClO5 — CID 134657203

IUPAC2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C=O)cc1C(O)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-6(15)10(13)8-3-2-7(5-14)4-9(8)11(16)12(17)18/h2-5,10-11,16H,1H3,(H,17,18)
InChIKeyKRKGRQYDAKSEIY-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid

2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid (PubChem CID 134657203) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
PubChem CID134657203
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C=O)cc1C(O)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-6(15)10(13)8-3-2-7(5-14)4-9(8)11(16)12(17)18/h2-5,10-11,16H,1H3,(H,17,18)
InChIKeyKRKGRQYDAKSEIY-UHFFFAOYSA-N
XLogP1.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.49
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-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
CID 118807338
2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656720
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid (CID 134657203) is 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1ccc(C=O)cc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid?
The InChIKey is KRKGRQYDAKSEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-6(15)10(13)8-3-2-7(5-14)4-9(8)11(16)12(17)18/h2-5,10-11,16H,1H3,(H,17,18).
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid?
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid has a molecular weight of 270.67 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).