4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

C21H25FN2O4 — CID 71450057

IUPAC4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCOCCOCCF)ccc3o2)cc1
InChIInChI=1S/C21H25FN2O4/c1-24(2)17-5-3-16(4-6-17)21-23-19-15-18(7-8-20(19)28-21)27-14-13-26-12-11-25-10-9-22/h3-8,15H,9-14H2,1-2H3
InChIKeyIXWYRQOHGLPBMP-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.94
Rot. Bonds11

About 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (PubChem CID 71450057) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
PubChem CID71450057
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCOCCOCCF)ccc3o2)cc1
InChIInChI=1S/C21H25FN2O4/c1-24(2)17-5-3-16(4-6-17)21-23-19-15-18(7-8-20(19)28-21)27-14-13-26-12-11-25-10-9-22/h3-8,15H,9-14H2,1-2H3
InChIKeyIXWYRQOHGLPBMP-UHFFFAOYSA-N
XLogP3.94
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

BI 99179
CID 51346964
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-phenyl-
CID 70030
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
Benzoxazole, 2-(4-nitrophenyl)-
CID 70047
5-Benzoxazolol, 2-(4-hydroxyphenyl)-
CID 135405741
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135528620
2-(4-Dimethylamino-phenyl)-benzooxazol-5-ylamine
CID 735993
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylaniline
CID 71455420
2-(4-Aminophenyl)-1,3-benzoxazol-6-amine
CID 542899

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (CID 71450057) is 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3cc(OCCOCCOCCF)ccc3o2)cc1.
What is the InChIKey of 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The InChIKey is IXWYRQOHGLPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-24(2)17-5-3-16(4-6-17)21-23-19-15-18(7-8-20(19)28-21)27-14-13-26-12-11-25-10-9-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline has a molecular weight of 388.44 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 71450057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).