2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

C23H25FN2O6 — CID 142953500

IUPAC2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOCCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C23H25FN2O6/c1-28-10-5-11-29-12-13-30-14-15-31-23(27)18-7-4-6-17(16-18)21-25-22(32-26-21)19-8-2-3-9-20(19)24/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyYYTWZCGHUIVBNF-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.77
Rot. Bonds13

About 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 142953500) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID142953500
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOCCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C23H25FN2O6/c1-28-10-5-11-29-12-13-30-14-15-31-23(27)18-7-4-6-17(16-18)21-25-22(32-26-21)19-8-2-3-9-20(19)24/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyYYTWZCGHUIVBNF-UHFFFAOYSA-N
XLogP3.77
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 23705996
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamic acid
CID 91226224
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 91884623
2-[2-[2-[2-[2-[2-[[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-hydroxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 143556785
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 170523906
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 123369622
2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 50755911
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 142953500) is 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is COCCCOCCOCCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is YYTWZCGHUIVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O6/c1-28-10-5-11-29-12-13-30-14-15-31-23(27)18-7-4-6-17(16-18)21-25-22(32-26-21)19-8-2-3-9-20(19)24/h2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 444.46 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 142953500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).