4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid

C13H14F2O5 — CID 69291127

IUPAC4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid
SMILESCCOCCOC(=O)Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H14F2O5/c1-2-19-3-4-20-12(16)7-9-10(14)5-8(13(17)18)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyYWUBXQWWXGIQJO-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.79
Rot. Bonds7

About 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid

4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid (PubChem CID 69291127) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid
PubChem CID69291127
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid
SMILESCCOCCOC(=O)Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H14F2O5/c1-2-19-3-4-20-12(16)7-9-10(14)5-8(13(17)18)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyYWUBXQWWXGIQJO-UHFFFAOYSA-N
XLogP1.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
CID 81055654
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
2-ethoxyethyl 2-fluoroacetate
CID 88537895
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid (CID 69291127) is 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid is CCOCCOC(=O)Cc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid?
The InChIKey is YWUBXQWWXGIQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-2-19-3-4-20-12(16)7-9-10(14)5-8(13(17)18)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid?
4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid has a molecular weight of 288.25 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 69291127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).