2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate

C14H20FNO5 — CID 104563056

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H20FNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9,16H2,1H3
InChIKeyNGCDVDPYQKDERD-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.24
Rot. Bonds10

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate (PubChem CID 104563056) has the molecular formula C14H20FNO5 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
PubChem CID104563056
Molecular FormulaC14H20FNO5
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H20FNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9,16H2,1H3
InChIKeyNGCDVDPYQKDERD-UHFFFAOYSA-N
XLogP1.24
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
propyl 3-amino-4-fluorobenzoate
CID 60834719
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate (CID 104563056) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate is COCCOCCOCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate?
The InChIKey is NGCDVDPYQKDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9,16H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate has a molecular weight of 301.31 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 104563056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).