methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate

C16H14FN3O4 — CID 7706201

IUPACmethyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCCOc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-16(21)11-2-7-14-15(10-11)20(19-18-14)24-9-8-23-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyMLTCUOFWCWFGQJ-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate

methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate (PubChem CID 7706201) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
PubChem CID7706201
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCCOc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-16(21)11-2-7-14-15(10-11)20(19-18-14)24-9-8-23-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3
InChIKeyMLTCUOFWCWFGQJ-UHFFFAOYSA-N
XLogP1.86
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate (CID 7706201) is methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCCOc3ccc(F)cc3)c2c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The InChIKey is MLTCUOFWCWFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-22-16(21)11-2-7-14-15(10-11)20(19-18-14)24-9-8-23-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7706201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).