3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid

C23H23ClF3NO4 — CID 56599788

IUPAC3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4C(F)(F)F)ccc32)C1
InChIInChI=1S/C23H23ClF3NO4/c24-19-4-1-3-17(23(25,26)27)16(19)12-31-15-5-6-18-20(11-15)32-14-22(18)8-2-9-28(13-22)10-7-21(29)30/h1,3-6,11H,2,7-10,12-14H2,(H,29,30)
InChIKeyKUKDKHJEMMODPB-UHFFFAOYSA-N
MW469.89 g/mol
LogP5.14
Rot. Bonds6

About 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid

3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid (PubChem CID 56599788) has the molecular formula C23H23ClF3NO4 and a molecular weight of 469.89 g/mol. Its IUPAC name is 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
PubChem CID56599788
Molecular FormulaC23H23ClF3NO4
Molecular Weight469.89 g/mol
Exact Mass469.13
IUPAC Name3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4C(F)(F)F)ccc32)C1
InChIInChI=1S/C23H23ClF3NO4/c24-19-4-1-3-17(23(25,26)27)16(19)12-31-15-5-6-18-20(11-15)32-14-22(18)8-2-9-28(13-22)10-7-21(29)30/h1,3-6,11H,2,7-10,12-14H2,(H,29,30)
InChIKeyKUKDKHJEMMODPB-UHFFFAOYSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid (CID 56599788) is 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4C(F)(F)F)ccc32)C1.
What is the InChIKey of 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The InChIKey is KUKDKHJEMMODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO4/c24-19-4-1-3-17(23(25,26)27)16(19)12-31-15-5-6-18-20(11-15)32-14-22(18)8-2-9-28(13-22)10-7-21(29)30/h1,3-6,11H,2,7-10,12-14H2,(H,29,30).
What are the key properties of 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid has a molecular weight of 469.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 56599788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).