4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid

C12H14F2O5 — CID 79892068

IUPAC4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
SMILESCCOCC(O)COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H14F2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyAGGWNJVXLMHUIG-UHFFFAOYSA-N
MW276.23 g/mol
LogP1.44
Rot. Bonds7

About 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid

4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid (PubChem CID 79892068) has the molecular formula C12H14F2O5 and a molecular weight of 276.23 g/mol. Its IUPAC name is 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
PubChem CID79892068
Molecular FormulaC12H14F2O5
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
SMILESCCOCC(O)COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H14F2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyAGGWNJVXLMHUIG-UHFFFAOYSA-N
XLogP1.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-ethoxy-2-hydroxypropoxy)-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

3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
1-[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]propan-1-one
CID 174811184

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid (CID 79892068) is 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid is CCOCC(O)COc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid?
The InChIKey is AGGWNJVXLMHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid?
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid has a molecular weight of 276.23 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 79892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).