ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate

C14H19ClO2 — CID 116863120

IUPACethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H19ClO2/c1-6-17-14(16)13(15)12-10(4)8(2)7-9(3)11(12)5/h7,13H,6H2,1-5H3
InChIKeyRUYMYUPTBSRXNE-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.76
Rot. Bonds3

About ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate

ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate (PubChem CID 116863120) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
PubChem CID116863120
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H19ClO2/c1-6-17-14(16)13(15)12-10(4)8(2)7-9(3)11(12)5/h7,13H,6H2,1-5H3
InChIKeyRUYMYUPTBSRXNE-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
ethyl 2-chloro-2-(2-methyl-3-pyridinyl)acetate
CID 142676522
ethyl (2R)-2-chloro-2-(2-phenylphenyl)acetate
CID 124634186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate (CID 116863120) is ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate is CCOC(=O)C(Cl)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate?
The InChIKey is RUYMYUPTBSRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-6-17-14(16)13(15)12-10(4)8(2)7-9(3)11(12)5/h7,13H,6H2,1-5H3.
What are the key properties of ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate?
ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate has a molecular weight of 254.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate is sourced from PubChem (CID 116863120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).