4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid

C25H29Cl2NO3S — CID 56602191

IUPAC4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCCc1cc(Cl)cc(CSc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl
InChIInChI=1S/C25H29Cl2NO3S/c1-2-17-12-19(26)13-18(24(17)27)15-32-20-5-6-21-22(14-20)31-16-25(21)7-10-28(11-8-25)9-3-4-23(29)30/h5-6,12-14H,2-4,7-11,15-16H2,1H3,(H,29,30)
InChIKeyIYAKJEYCBHDJNW-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.44
Rot. Bonds8

About 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid

4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (PubChem CID 56602191) has the molecular formula C25H29Cl2NO3S and a molecular weight of 494.48 g/mol. Its IUPAC name is 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
PubChem CID56602191
Molecular FormulaC25H29Cl2NO3S
Molecular Weight494.48 g/mol
Exact Mass493.12
IUPAC Name4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCCc1cc(Cl)cc(CSc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl
InChIInChI=1S/C25H29Cl2NO3S/c1-2-17-12-19(26)13-18(24(17)27)15-32-20-5-6-21-22(14-20)31-16-25(21)7-10-28(11-8-25)9-3-4-23(29)30/h5-6,12-14H,2-4,7-11,15-16H2,1H3,(H,29,30)
InChIKeyIYAKJEYCBHDJNW-UHFFFAOYSA-N
XLogP6.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The IUPAC name of 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (CID 56602191) is 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.
What is the SMILES notation for 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The canonical SMILES for 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is CCc1cc(Cl)cc(CSc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl.
What is the InChIKey of 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The InChIKey is IYAKJEYCBHDJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO3S/c1-2-17-12-19(26)13-18(24(17)27)15-32-20-5-6-21-22(14-20)31-16-25(21)7-10-28(11-8-25)9-3-4-23(29)30/h5-6,12-14H,2-4,7-11,15-16H2,1H3,(H,29,30).
What are the key properties of 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid has a molecular weight of 494.48 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is sourced from PubChem (CID 56602191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).