ethyl 4-(2,2-dichloroacetyl)benzoate

C11H10Cl2O3 — CID 146010317

IUPACethyl 4-(2,2-dichloroacetyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11(15)8-5-3-7(4-6-8)9(14)10(12)13/h3-6,10H,2H2,1H3
InChIKeyLZJPMHBHLXGQPH-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4-(2,2-dichloroacetyl)benzoate

ethyl 4-(2,2-dichloroacetyl)benzoate (PubChem CID 146010317) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is ethyl 4-(2,2-dichloroacetyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dichloroacetyl)benzoate
PubChem CID146010317
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Nameethyl 4-(2,2-dichloroacetyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11(15)8-5-3-7(4-6-8)9(14)10(12)13/h3-6,10H,2H2,1H3
InChIKeyLZJPMHBHLXGQPH-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
CID 155307381
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[chloro(cyano)methyl]benzoate
CID 121221717
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(dichloro-λ3-iodanyl)benzoate
CID 146169313
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dichloroacetyl)benzoate?
The IUPAC name of ethyl 4-(2,2-dichloroacetyl)benzoate (CID 146010317) is ethyl 4-(2,2-dichloroacetyl)benzoate.
What is the SMILES notation for ethyl 4-(2,2-dichloroacetyl)benzoate?
The canonical SMILES for ethyl 4-(2,2-dichloroacetyl)benzoate is CCOC(=O)c1ccc(C(=O)C(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-(2,2-dichloroacetyl)benzoate?
The InChIKey is LZJPMHBHLXGQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-2-16-11(15)8-5-3-7(4-6-8)9(14)10(12)13/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 4-(2,2-dichloroacetyl)benzoate?
ethyl 4-(2,2-dichloroacetyl)benzoate has a molecular weight of 261.10 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dichloroacetyl)benzoate is sourced from PubChem (CID 146010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).