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

C22H32FNO4 — CID 66655972

IUPAC3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C22H32FNO4/c1-2-3-4-5-6-15-27-18-8-7-17-21(20(18)23)28-16-22(17)10-13-24(14-11-22)12-9-19(25)26/h7-8H,2-6,9-16H2,1H3,(H,25,26)
InChIKeyDQWHJFXUXMDNEP-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.38
Rot. Bonds10

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

3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 66655972) has the molecular formula C22H32FNO4 and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID66655972
Molecular FormulaC22H32FNO4
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C22H32FNO4/c1-2-3-4-5-6-15-27-18-8-7-17-21(20(18)23)28-16-22(17)10-13-24(14-11-22)12-9-19(25)26/h7-8H,2-6,9-16H2,1H3,(H,25,26)
InChIKeyDQWHJFXUXMDNEP-UHFFFAOYSA-N
XLogP4.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (CID 66655972) is 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is CCCCCCCOc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is DQWHJFXUXMDNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO4/c1-2-3-4-5-6-15-27-18-8-7-17-21(20(18)23)28-16-22(17)10-13-24(14-11-22)12-9-19(25)26/h7-8H,2-6,9-16H2,1H3,(H,25,26).
What are the key properties of 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 393.50 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-6-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 66655972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).