2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid

C13H18FNO5 — CID 103403914

IUPAC2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H18FNO5/c1-18-5-6-19-3-2-4-20-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyGORPDQIDZMDGTR-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.54
Rot. Bonds9

About 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid

2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid (PubChem CID 103403914) has the molecular formula C13H18FNO5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
PubChem CID103403914
Molecular FormulaC13H18FNO5
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H18FNO5/c1-18-5-6-19-3-2-4-20-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyGORPDQIDZMDGTR-UHFFFAOYSA-N
XLogP1.54
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]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

5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]-4-propoxyaniline
CID 103176795
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
CID 63857410
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
4-ethoxy-5-fluoro-2-(2-methoxyethoxy)aniline
CID 63593955
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid (CID 103403914) is 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid is COCCOCCCOc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The InChIKey is GORPDQIDZMDGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5/c1-18-5-6-19-3-2-4-20-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid is sourced from PubChem (CID 103403914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).