3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C22H22Cl3NO3S — CID 66655698

IUPAC3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cc(Cl)cc3Cl)ccc12
InChIInChI=1S/C22H22Cl3NO3S/c23-14-9-18(24)16(19(25)10-14)12-30-15-1-2-17-20(11-15)29-13-22(17)4-7-26(8-5-22)6-3-21(27)28/h1-2,9-11H,3-8,12-13H2,(H,27,28)
InChIKeyWGDGJANXNQEYSF-UHFFFAOYSA-N
MW486.85 g/mol
LogP6.14
Rot. Bonds6

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

3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655698) has the molecular formula C22H22Cl3NO3S and a molecular weight of 486.85 g/mol. Its IUPAC name is 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655698
Molecular FormulaC22H22Cl3NO3S
Molecular Weight486.85 g/mol
Exact Mass485.04
IUPAC Name3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cc(Cl)cc3Cl)ccc12
InChIInChI=1S/C22H22Cl3NO3S/c23-14-9-18(24)16(19(25)10-14)12-30-15-1-2-17-20(11-15)29-13-22(17)4-7-26(8-5-22)6-3-21(27)28/h1-2,9-11H,3-8,12-13H2,(H,27,28)
InChIKeyWGDGJANXNQEYSF-UHFFFAOYSA-N
XLogP6.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655698) is 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cc(Cl)cc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is WGDGJANXNQEYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3NO3S/c23-14-9-18(24)16(19(25)10-14)12-30-15-1-2-17-20(11-15)29-13-22(17)4-7-26(8-5-22)6-3-21(27)28/h1-2,9-11H,3-8,12-13H2,(H,27,28).
What are the key properties of 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 486.85 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,4,6-trichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).