2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid

C11H9Cl3O3 — CID 57107813

IUPAC2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(Cl)c1CC(=O)CCl
InChIInChI=1S/C11H9Cl3O3/c12-5-6(15)3-7-8(4-11(16)17)10(14)2-1-9(7)13/h1-2H,3-5H2,(H,16,17)
InChIKeyGEUCLQIAGKALKD-UHFFFAOYSA-N
MW295.55 g/mol
LogP2.97
Rot. Bonds5

About 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid

2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid (PubChem CID 57107813) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid
PubChem CID57107813
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Name2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(Cl)c1CC(=O)CCl
InChIInChI=1S/C11H9Cl3O3/c12-5-6(15)3-7-8(4-11(16)17)10(14)2-1-9(7)13/h1-2H,3-5H2,(H,16,17)
InChIKeyGEUCLQIAGKALKD-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid (CID 57107813) is 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid is O=C(O)Cc1c(Cl)ccc(Cl)c1CC(=O)CCl.
What is the InChIKey of 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid?
The InChIKey is GEUCLQIAGKALKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c12-5-6(15)3-7-8(4-11(16)17)10(14)2-1-9(7)13/h1-2H,3-5H2,(H,16,17).
What are the key properties of 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid?
2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid has a molecular weight of 295.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 57107813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).