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

C23H23ClFNO3 — CID 66655202

IUPAC3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C23H23ClFNO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28)
InChIKeyJMFQUJXRWFNDCQ-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.85
Rot. Bonds5

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

3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655202) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655202
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Name3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C23H23ClFNO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28)
InChIKeyJMFQUJXRWFNDCQ-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655202) is 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3c(F)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is JMFQUJXRWFNDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28).
What are the key properties of 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 415.89 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).