(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate

C10H9Cl3O2 — CID 19170504

IUPAC(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
SMILESCc1cc(OC(=O)C(Cl)Cl)cc(C)c1Cl
InChIInChI=1S/C10H9Cl3O2/c1-5-3-7(4-6(2)8(5)11)15-10(14)9(12)13/h3-4,9H,1-2H3
InChIKeyAEHYYQFSAHKHBC-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.67
Rot. Bonds2

About (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate

(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate (PubChem CID 19170504) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
PubChem CID19170504
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
SMILESCc1cc(OC(=O)C(Cl)Cl)cc(C)c1Cl
InChIInChI=1S/C10H9Cl3O2/c1-5-3-7(4-6(2)8(5)11)15-10(14)9(12)13/h3-4,9H,1-2H3
InChIKeyAEHYYQFSAHKHBC-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid
CID 124869683
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
2,2-dichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 130966551
3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
CID 82306170
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
CID 116799118
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate (CID 19170504) is (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate is Cc1cc(OC(=O)C(Cl)Cl)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate?
The InChIKey is AEHYYQFSAHKHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c1-5-3-7(4-6(2)8(5)11)15-10(14)9(12)13/h3-4,9H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate?
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate has a molecular weight of 267.54 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate is sourced from PubChem (CID 19170504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).