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

C27H32F3NO7 — CID 66656005

IUPAC3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31NO5.C2HF3O2/c1-2-19(31-20-6-4-3-5-7-20)17-29-21-8-9-22-23(16-21)30-18-25(22)11-14-26(15-12-25)13-10-24(27)28;3-2(4,5)1(6)7/h3-9,16,19H,2,10-15,17-18H2,1H3,(H,27,28);(H,6,7)
InChIKeyOZHQPORFJDAOEB-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.76
Rot. Bonds9

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

3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66656005) has the molecular formula C27H32F3NO7 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66656005
Molecular FormulaC27H32F3NO7
Molecular Weight539.55 g/mol
Exact Mass539.21
IUPAC Name3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31NO5.C2HF3O2/c1-2-19(31-20-6-4-3-5-7-20)17-29-21-8-9-22-23(16-21)30-18-25(22)11-14-26(15-12-25)13-10-24(27)28;3-2(4,5)1(6)7/h3-9,16,19H,2,10-15,17-18H2,1H3,(H,27,28);(H,6,7)
InChIKeyOZHQPORFJDAOEB-UHFFFAOYSA-N
XLogP4.76
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66656005) is 3-[6-(2-phenoxybutoxy)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-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is CCC(COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1)Oc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OZHQPORFJDAOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5.C2HF3O2/c1-2-19(31-20-6-4-3-5-7-20)17-29-21-8-9-22-23(16-21)30-18-25(22)11-14-26(15-12-25)13-10-24(27)28;3-2(4,5)1(6)7/h3-9,16,19H,2,10-15,17-18H2,1H3,(H,27,28);(H,6,7).
What are the key properties of 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenoxybutoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66656005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).