diethyl 2-(2-fluorophenyl)propanedioate

C13H15FO4 — CID 22325508

IUPACdiethyl 2-(2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h5-8,11H,3-4H2,1-2H3
InChIKeyBORYLRLVXGXUST-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.04
Rot. Bonds5

About diethyl 2-(2-fluorophenyl)propanedioate

diethyl 2-(2-fluorophenyl)propanedioate (PubChem CID 22325508) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is diethyl 2-(2-fluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-fluorophenyl)propanedioate
PubChem CID22325508
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namediethyl 2-(2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h5-8,11H,3-4H2,1-2H3
InChIKeyBORYLRLVXGXUST-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.04
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 (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
CID 10890444
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 2-(4-fluoroanilino)-2-(2-fluorophenyl)acetate
CID 60992471
ethyl 2-[1-(2-fluorophenyl)ethylamino]-2-oxoacetate
CID 54964438
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
ethyl 2-[2-(dimethylamino)ethylamino]-2-(2-fluorophenyl)acetate
CID 54895378

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-fluorophenyl)propanedioate?
The IUPAC name of diethyl 2-(2-fluorophenyl)propanedioate (CID 22325508) is diethyl 2-(2-fluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-fluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-fluorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccccc1F.
What is the InChIKey of diethyl 2-(2-fluorophenyl)propanedioate?
The InChIKey is BORYLRLVXGXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-fluorophenyl)propanedioate?
diethyl 2-(2-fluorophenyl)propanedioate has a molecular weight of 254.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-fluorophenyl)propanedioate is sourced from PubChem (CID 22325508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).