3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid

C23H34FNO4 — CID 66655181

IUPAC3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C23H34FNO4/c1-2-3-4-5-6-7-16-28-19-9-8-18-22(21(19)24)29-17-23(18)11-14-25(15-12-23)13-10-20(26)27/h8-9H,2-7,10-17H2,1H3,(H,26,27)
InChIKeyPTUGSQPRUDLIQN-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.77
Rot. Bonds11

About 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid

3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 66655181) has the molecular formula C23H34FNO4 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID66655181
Molecular FormulaC23H34FNO4
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Name3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C23H34FNO4/c1-2-3-4-5-6-7-16-28-19-9-8-18-22(21(19)24)29-17-23(18)11-14-25(15-12-23)13-10-20(26)27/h8-9H,2-7,10-17H2,1H3,(H,26,27)
InChIKeyPTUGSQPRUDLIQN-UHFFFAOYSA-N
XLogP4.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (CID 66655181) is 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is CCCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is PTUGSQPRUDLIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO4/c1-2-3-4-5-6-7-16-28-19-9-8-18-22(21(19)24)29-17-23(18)11-14-25(15-12-23)13-10-20(26)27/h8-9H,2-7,10-17H2,1H3,(H,26,27).
What are the key properties of 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 407.53 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 66655181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).