2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C11H11ClO4 — CID 119000816

IUPAC2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H11ClO4/c12-9-6-7(2-1-5-13)3-4-8(9)10(14)11(15)16/h3-6,10,14H,1-2H2,(H,15,16)
InChIKeyDJTOSTYFRWDQTE-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.59
Rot. Bonds5

About 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 119000816) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID119000816
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H11ClO4/c12-9-6-7(2-1-5-13)3-4-8(9)10(14)11(15)16/h3-6,10,14H,1-2H2,(H,15,16)
InChIKeyDJTOSTYFRWDQTE-UHFFFAOYSA-N
XLogP1.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
CID 134657511
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
7-(3,4-dichlorophenyl)hept-4-enal
CID 90816214
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-(2-chlorophenyl)-2-hydroxyacetic acid;copper
CID 174872808
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 119000816) is 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is O=CCCc1ccc(C(O)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is DJTOSTYFRWDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-9-6-7(2-1-5-13)3-4-8(9)10(14)11(15)16/h3-6,10,14H,1-2H2,(H,15,16).
What are the key properties of 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 242.66 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 119000816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).