diethyl 2-(3-chloro-2-fluorophenyl)propanedioate

C13H14ClFO4 — CID 86045257

IUPACdiethyl 2-(3-chloro-2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO4/c1-3-18-12(16)10(13(17)19-4-2)8-6-5-7-9(14)11(8)15/h5-7,10H,3-4H2,1-2H3
InChIKeyLDBQMNXEYFTLKW-UHFFFAOYSA-N
MW288.70 g/mol
LogP2.69
Rot. Bonds5

About diethyl 2-(3-chloro-2-fluorophenyl)propanedioate

diethyl 2-(3-chloro-2-fluorophenyl)propanedioate (PubChem CID 86045257) has the molecular formula C13H14ClFO4 and a molecular weight of 288.70 g/mol. Its IUPAC name is diethyl 2-(3-chloro-2-fluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-chloro-2-fluorophenyl)propanedioate
PubChem CID86045257
Molecular FormulaC13H14ClFO4
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Namediethyl 2-(3-chloro-2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO4/c1-3-18-12(16)10(13(17)19-4-2)8-6-5-7-9(14)11(8)15/h5-7,10H,3-4H2,1-2H3
InChIKeyLDBQMNXEYFTLKW-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl 2-(3-chloro-2-fluorophenoxy)-2-fluoroacetate
CID 116688472
2-(3-chloro-2-fluorophenyl)-2-(ethylamino)acetamide
CID 114488098
ethyl 2-(3-chloro-2-fluorobenzoyl)-3-methylbutanoate
CID 64717393
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl 2-[3-chloro-2-(difluoromethyl)phenyl]-2-hydroxyacetate
CID 117416044
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-chloro-2-fluorophenyl)propanedioate?
The IUPAC name of diethyl 2-(3-chloro-2-fluorophenyl)propanedioate (CID 86045257) is diethyl 2-(3-chloro-2-fluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-chloro-2-fluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(3-chloro-2-fluorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(Cl)c1F.
What is the InChIKey of diethyl 2-(3-chloro-2-fluorophenyl)propanedioate?
The InChIKey is LDBQMNXEYFTLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4/c1-3-18-12(16)10(13(17)19-4-2)8-6-5-7-9(14)11(8)15/h5-7,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-chloro-2-fluorophenyl)propanedioate?
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate has a molecular weight of 288.70 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloro-2-fluorophenyl)propanedioate is sourced from PubChem (CID 86045257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).