ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate

C13H14Cl2O3 — CID 10517514

IUPACethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(Cl)c2)OC1(C)C
InChIInChI=1S/C13H14Cl2O3/c1-4-17-11(16)13(12(2,3)18-13)8-5-6-9(14)10(15)7-8/h5-7H,4H2,1-3H3
InChIKeyBNARORCGLMJRQL-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.56
Rot. Bonds3

About ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate

ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate (PubChem CID 10517514) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
PubChem CID10517514
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(Cl)c2)OC1(C)C
InChIInChI=1S/C13H14Cl2O3/c1-4-17-11(16)13(12(2,3)18-13)8-5-6-9(14)10(15)7-8/h5-7H,4H2,1-3H3
InChIKeyBNARORCGLMJRQL-UHFFFAOYSA-N
XLogP3.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90874843
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59180290
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
CID 154170184
ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
CID 79298144
(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314404
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate (CID 10517514) is ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate is CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)OC1(C)C.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate?
The InChIKey is BNARORCGLMJRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-4-17-11(16)13(12(2,3)18-13)8-5-6-9(14)10(15)7-8/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate has a molecular weight of 289.16 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 10517514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).