diethyl 2-(2,3-difluorophenyl)propanedioate

C13H14F2O4 — CID 63990453

IUPACdiethyl 2-(2,3-difluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(F)c1F
InChIInChI=1S/C13H14F2O4/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
InChIKeyZEOOUOYYVDBPCW-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.17
Rot. Bonds5

About diethyl 2-(2,3-difluorophenyl)propanedioate

diethyl 2-(2,3-difluorophenyl)propanedioate (PubChem CID 63990453) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is diethyl 2-(2,3-difluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,3-difluorophenyl)propanedioate
PubChem CID63990453
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namediethyl 2-(2,3-difluorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(F)c1F
InChIInChI=1S/C13H14F2O4/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
InChIKeyZEOOUOYYVDBPCW-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.17
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-fluorophenyl)propanedioate
CID 22325508
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
ethyl 2-anilino-2-(2,3-difluorophenyl)acetate
CID 63668266
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
ethyl 2,3-difluorobenzoate
CID 2761174
2-(2,3-difluorophenyl)-2-(propylamino)acetamide
CID 63668774
ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate
CID 123902824
propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
CID 63668218
ethyl 2-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117362052

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,3-difluorophenyl)propanedioate?
The IUPAC name of diethyl 2-(2,3-difluorophenyl)propanedioate (CID 63990453) is diethyl 2-(2,3-difluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,3-difluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(2,3-difluorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(F)c1F.
What is the InChIKey of diethyl 2-(2,3-difluorophenyl)propanedioate?
The InChIKey is ZEOOUOYYVDBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/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-(2,3-difluorophenyl)propanedioate?
diethyl 2-(2,3-difluorophenyl)propanedioate has a molecular weight of 272.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,3-difluorophenyl)propanedioate is sourced from PubChem (CID 63990453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).