ethyl 2,2-dichloro-2-(4-methylphenyl)acetate

C11H12Cl2O2 — CID 54230467

IUPACethyl 2,2-dichloro-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)(Cl)c1ccc(C)cc1
InChIInChI=1S/C11H12Cl2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyQIWPOZMRPHHQEB-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.19
Rot. Bonds3

About ethyl 2,2-dichloro-2-(4-methylphenyl)acetate

ethyl 2,2-dichloro-2-(4-methylphenyl)acetate (PubChem CID 54230467) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is ethyl 2,2-dichloro-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-dichloro-2-(4-methylphenyl)acetate
PubChem CID54230467
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Nameethyl 2,2-dichloro-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)(Cl)c1ccc(C)cc1
InChIInChI=1S/C11H12Cl2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyQIWPOZMRPHHQEB-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dichloro-2-(4-methylphenyl)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 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
CID 141252571
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
CID 141091665
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(butan-2-ylamino)-2-(4-methylphenyl)propanoate
CID 54907922
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
CID 11313959

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichloro-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2,2-dichloro-2-(4-methylphenyl)acetate (CID 54230467) is ethyl 2,2-dichloro-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-dichloro-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2,2-dichloro-2-(4-methylphenyl)acetate is CCOC(=O)C(Cl)(Cl)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-dichloro-2-(4-methylphenyl)acetate?
The InChIKey is QIWPOZMRPHHQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-dichloro-2-(4-methylphenyl)acetate?
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate has a molecular weight of 247.12 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichloro-2-(4-methylphenyl)acetate is sourced from PubChem (CID 54230467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).