2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C12H13ClO4 — CID 118809984

IUPAC2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(CCl)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H13ClO4/c13-7-9-4-3-8(2-1-5-14)6-10(9)11(15)12(16)17/h3-6,11,15H,1-2,7H2,(H,16,17)
InChIKeyPQXAFDATGKNORG-UHFFFAOYSA-N
MW256.68 g/mol
LogP1.67
Rot. Bonds6

About 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118809984) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118809984
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(CCl)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H13ClO4/c13-7-9-4-3-8(2-1-5-14)6-10(9)11(15)12(16)17/h3-6,11,15H,1-2,7H2,(H,16,17)
InChIKeyPQXAFDATGKNORG-UHFFFAOYSA-N
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119000816
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
CID 134657511
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118809984) is 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is O=CCCc1ccc(CCl)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is PQXAFDATGKNORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-7-9-4-3-8(2-1-5-14)6-10(9)11(15)12(16)17/h3-6,11,15H,1-2,7H2,(H,16,17).
What are the key properties of 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 256.68 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118809984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).