2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid

C11H12ClIO3 — CID 134657421

IUPAC2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(I)c1CCCCl
InChIInChI=1S/C11H12ClIO3/c12-6-2-4-7-8(10(14)11(15)16)3-1-5-9(7)13/h1,3,5,10,14H,2,4,6H2,(H,15,16)
InChIKeyDKACSDUDXCFXIS-UHFFFAOYSA-N
MW354.57 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid (PubChem CID 134657421) has the molecular formula C11H12ClIO3 and a molecular weight of 354.57 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
PubChem CID134657421
Molecular FormulaC11H12ClIO3
Molecular Weight354.57 g/mol
Exact Mass353.95
IUPAC Name2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(I)c1CCCCl
InChIInChI=1S/C11H12ClIO3/c12-6-2-4-7-8(10(14)11(15)16)3-1-5-9(7)13/h1,3,5,10,14H,2,4,6H2,(H,15,16)
InChIKeyDKACSDUDXCFXIS-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118825421
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
CID 118808534
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
(2S)-2-hydroxy-2-(2-iodophenyl)acetic acid
CID 139199353
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
1-chloropentane;2-hydroxy-2-(2-methylphenyl)acetic acid
CID 174551173
2-(2-hydrazinyl-3-iodophenyl)-2-hydroxyacetic acid
CID 130882882
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid (CID 134657421) is 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1cccc(I)c1CCCCl.
What is the InChIKey of 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid?
The InChIKey is DKACSDUDXCFXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIO3/c12-6-2-4-7-8(10(14)11(15)16)3-1-5-9(7)13/h1,3,5,10,14H,2,4,6H2,(H,15,16).
What are the key properties of 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid has a molecular weight of 354.57 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).