4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline

C21H25FN2O4 — CID 71462569

IUPAC4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCOCCOCC[18F])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/i22-1
InChIKeyIXWYRQOHGLPBMP-KVTPGWOSSA-N
MW387.44 g/mol
LogP3.94
Rot. Bonds11

About 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline

4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline (PubChem CID 71462569) has the molecular formula C21H25FN2O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline.

Molecular Properties

Compound Name4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline
PubChem CID71462569
Molecular FormulaC21H25FN2O4
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline
SMILESCN(C)c1ccc(-c2nc3cc(OCCOCCOCC[18F])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/i22-1
InChIKeyIXWYRQOHGLPBMP-KVTPGWOSSA-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 ≤ 500387.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline?
The IUPAC name of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline (CID 71462569) is 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline.
What is the SMILES notation for 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline?
The canonical SMILES for 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline is CN(C)c1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cc1.
What is the InChIKey of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline?
The InChIKey is IXWYRQOHGLPBMP-KVTPGWOSSA-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/i22-1.
What are the key properties of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline?
4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline has a molecular weight of 387.44 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-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethyl(18F)aniline is sourced from PubChem (CID 71462569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).