4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline

C21H24FNO4 — CID 52951983

IUPAC4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline
SMILESCNc1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cc1
InChIInChI=1S/C21H24FNO4/c1-23-18-4-2-16(3-5-18)21-15-17-14-19(6-7-20(17)27-21)26-13-12-25-11-10-24-9-8-22/h2-7,14-15,23H,8-13H2,1H3/i22-1
InChIKeyMXLPXNGSUJCKMW-KVTPGWOSSA-N
MW372.43 g/mol
LogP4.52
Rot. Bonds11

About 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline

4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline (PubChem CID 52951983) has the molecular formula C21H24FNO4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline.

Molecular Properties

Compound Name4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline
PubChem CID52951983
Molecular FormulaC21H24FNO4
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline
SMILESCNc1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cc1
InChIInChI=1S/C21H24FNO4/c1-23-18-4-2-16(3-5-18)21-15-17-14-19(6-7-20(17)27-21)26-13-12-25-11-10-24-9-8-22/h2-7,14-15,23H,8-13H2,1H3/i22-1
InChIKeyMXLPXNGSUJCKMW-KVTPGWOSSA-N
XLogP4.52
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-benzofuran-2-yl]-N-methyl(18F)aniline?
The IUPAC name of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline (CID 52951983) is 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline is CNc1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cc1.
What is the InChIKey of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline?
The InChIKey is MXLPXNGSUJCKMW-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-23-18-4-2-16(3-5-18)21-15-17-14-19(6-7-20(17)27-21)26-13-12-25-11-10-24-9-8-22/h2-7,14-15,23H,8-13H2,1H3/i22-1.
What are the key properties of 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline?
4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline has a molecular weight of 372.43 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1-benzofuran-2-yl]-N-methyl(18F)aniline is sourced from PubChem (CID 52951983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).