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

C23H27NO5 — CID 66655858

IUPAC3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCCOc3ccccc3)ccc12
InChIInChI=1S/C23H27NO5/c25-22(26)8-11-24-12-9-23(10-13-24)17-29-21-16-19(6-7-20(21)23)28-15-14-27-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2,(H,25,26)
InChIKeyZWUWKTNXKGVKOC-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.35
Rot. Bonds8

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

3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655858) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655858
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCCOc3ccccc3)ccc12
InChIInChI=1S/C23H27NO5/c25-22(26)8-11-24-12-9-23(10-13-24)17-29-21-16-19(6-7-20(21)23)28-15-14-27-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2,(H,25,26)
InChIKeyZWUWKTNXKGVKOC-UHFFFAOYSA-N
XLogP3.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.35
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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Related Compounds

3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655483
3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655689
3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655777
3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66656209
3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66656005
3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 77403981
2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
CID 56600573
3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 162589978
tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655047
3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66656002
tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655345
3-[6-[2-(2-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655710

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655858) is 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(OCCOc3ccccc3)ccc12.
What is the InChIKey of 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is ZWUWKTNXKGVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c25-22(26)8-11-24-12-9-23(10-13-24)17-29-21-16-19(6-7-20(21)23)28-15-14-27-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2,(H,25,26).
What are the key properties of 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).