2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid

C10H10Cl2O3 — CID 68981824

IUPAC2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
SMILESCC(Cl)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C10H10Cl2O3/c1-6(11)8-4-7(12)2-3-9(8)15-5-10(13)14/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyKBNYBORGXLFOFO-UHFFFAOYSA-N
MW249.09 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid

2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid (PubChem CID 68981824) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
PubChem CID68981824
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
SMILESCC(Cl)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C10H10Cl2O3/c1-6(11)8-4-7(12)2-3-9(8)15-5-10(13)14/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyKBNYBORGXLFOFO-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-[4-chloro-2-[[5-chloro-2-(cyclopropylcarbamoyl)phenyl]-methoxymethyl]phenoxy]acetic acid
CID 11998592
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
CID 171860864
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid (CID 68981824) is 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid is CC(Cl)c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid?
The InChIKey is KBNYBORGXLFOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c1-6(11)8-4-7(12)2-3-9(8)15-5-10(13)14/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid?
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid has a molecular weight of 249.09 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid is sourced from PubChem (CID 68981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).