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

C23H23NO3 — CID 66655999

IUPAC3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO3/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18/h1-5,8-9,16H,10-15,17H2,(H,25,26)
InChIKeyOWHUUJZBNSHXSC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.29
Rot. Bonds3

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

3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655999) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655999
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO3/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18/h1-5,8-9,16H,10-15,17H2,(H,25,26)
InChIKeyOWHUUJZBNSHXSC-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655999) is 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12.
What is the InChIKey of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is OWHUUJZBNSHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18/h1-5,8-9,16H,10-15,17H2,(H,25,26).
What are the key properties of 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenylethynyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).