2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid

C25H31NO4 — CID 56600573

IUPAC2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)COc1cc(OCCCCCc3ccccc3)ccc12
InChIInChI=1S/C25H31NO4/c27-24(28)18-26-14-12-25(13-15-26)19-30-23-17-21(10-11-22(23)25)29-16-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18-19H2,(H,27,28)
InChIKeyBAQBQTHEGJHMPQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.29
Rot. Bonds9

About 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid

2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid (PubChem CID 56600573) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
PubChem CID56600573
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)COc1cc(OCCCCCc3ccccc3)ccc12
InChIInChI=1S/C25H31NO4/c27-24(28)18-26-14-12-25(13-15-26)19-30-23-17-21(10-11-22(23)25)29-16-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18-19H2,(H,27,28)
InChIKeyBAQBQTHEGJHMPQ-UHFFFAOYSA-N
XLogP4.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655858
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
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655047
3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655777
4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
CID 56602187
3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 77403981
tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655100
3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66656005
3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66656002

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The IUPAC name of 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid (CID 56600573) is 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid is O=C(O)CN1CCC2(CC1)COc1cc(OCCCCCc3ccccc3)ccc12.
What is the InChIKey of 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The InChIKey is BAQBQTHEGJHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c27-24(28)18-26-14-12-25(13-15-26)19-30-23-17-21(10-11-22(23)25)29-16-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18-19H2,(H,27,28).
What are the key properties of 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid has a molecular weight of 409.53 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid is sourced from PubChem (CID 56600573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).