3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

C24H25ClF3NO6 — CID 66655520

IUPAC3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3Cl)ccc12
InChIInChI=1S/C22H24ClNO4.C2HF3O2/c23-19-4-2-1-3-16(19)14-27-17-5-6-18-20(13-17)28-15-22(18)8-11-24(12-9-22)10-7-21(25)26;3-2(4,5)1(6)7/h1-6,13H,7-12,14-15H2,(H,25,26);(H,6,7)
InChIKeyAINKUDXPZLJLDL-UHFFFAOYSA-N
MW515.91 g/mol
LogP4.75
Rot. Bonds6

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

3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66655520) has the molecular formula C24H25ClF3NO6 and a molecular weight of 515.91 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66655520
Molecular FormulaC24H25ClF3NO6
Molecular Weight515.91 g/mol
Exact Mass515.13
IUPAC Name3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3Cl)ccc12
InChIInChI=1S/C22H24ClNO4.C2HF3O2/c23-19-4-2-1-3-16(19)14-27-17-5-6-18-20(13-17)28-15-22(18)8-11-24(12-9-22)10-7-21(25)26;3-2(4,5)1(6)7/h1-6,13H,7-12,14-15H2,(H,25,26);(H,6,7)
InChIKeyAINKUDXPZLJLDL-UHFFFAOYSA-N
XLogP4.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66655520) is 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AINKUDXPZLJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4.C2HF3O2/c23-19-4-2-1-3-16(19)14-27-17-5-6-18-20(13-17)28-15-22(18)8-11-24(12-9-22)10-7-21(25)26;3-2(4,5)1(6)7/h1-6,13H,7-12,14-15H2,(H,25,26);(H,6,7).
What are the key properties of 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 515.91 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66655520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).