3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid

C13H17FO5 — CID 104567444

IUPAC3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
SMILESCOCCOCCOCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H17FO5/c1-17-2-3-18-4-5-19-9-10-6-11(13(15)16)8-12(14)7-10/h6-8H,2-5,9H2,1H3,(H,15,16)
InChIKeyPKKGDFLZRXXZPC-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.70
Rot. Bonds9

About 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid

3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid (PubChem CID 104567444) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
PubChem CID104567444
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
SMILESCOCCOCCOCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H17FO5/c1-17-2-3-18-4-5-19-9-10-6-11(13(15)16)8-12(14)7-10/h6-8H,2-5,9H2,1H3,(H,15,16)
InChIKeyPKKGDFLZRXXZPC-UHFFFAOYSA-N
XLogP1.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic 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-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402581
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
3-fluoro-5-(oxetan-3-yloxymethyl)benzoic acid
CID 102608413
3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
CID 106665828
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
3-fluoro-5-propoxybenzoic acid
CID 91636267
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
CID 21250898

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid (CID 104567444) is 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid is COCCOCCOCc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid?
The InChIKey is PKKGDFLZRXXZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5/c1-17-2-3-18-4-5-19-9-10-6-11(13(15)16)8-12(14)7-10/h6-8H,2-5,9H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid?
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid has a molecular weight of 272.27 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid is sourced from PubChem (CID 104567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).