3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C23H24FNO3 — CID 66655490

IUPAC3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C23H24FNO3/c24-19-6-3-17(4-7-19)1-2-18-5-8-20-21(15-18)28-16-23(20)10-13-25(14-11-23)12-9-22(26)27/h1-8,15H,9-14,16H2,(H,26,27)
InChIKeyHKWFGGXFTYDJJV-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.20
Rot. Bonds5

About 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655490) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655490
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C23H24FNO3/c24-19-6-3-17(4-7-19)1-2-18-5-8-20-21(15-18)28-16-23(20)10-13-25(14-11-23)12-9-22(26)27/h1-8,15H,9-14,16H2,(H,26,27)
InChIKeyHKWFGGXFTYDJJV-UHFFFAOYSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655490) is 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12.
What is the InChIKey of 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is HKWFGGXFTYDJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c24-19-6-3-17(4-7-19)1-2-18-5-8-20-21(15-18)28-16-23(20)10-13-25(14-11-23)12-9-22(26)27/h1-8,15H,9-14,16H2,(H,26,27).
What are the key properties of 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).