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

C25H29Cl2NO4 — CID 56602187

IUPAC4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCCc1ccc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl
InChIInChI=1S/C25H29Cl2NO4/c1-2-17-5-8-21(26)19(24(17)27)15-31-18-6-7-20-22(14-18)32-16-25(20)9-12-28(13-10-25)11-3-4-23(29)30/h5-8,14H,2-4,9-13,15-16H2,1H3,(H,29,30)
InChIKeyKKICWXDFSKOZTE-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.73
Rot. Bonds8

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

4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (PubChem CID 56602187) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
PubChem CID56602187
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Name4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCCc1ccc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl
InChIInChI=1S/C25H29Cl2NO4/c1-2-17-5-8-21(26)19(24(17)27)15-31-18-6-7-20-22(14-18)32-16-25(20)9-12-28(13-10-25)11-3-4-23(29)30/h5-8,14H,2-4,9-13,15-16H2,1H3,(H,29,30)
InChIKeyKKICWXDFSKOZTE-UHFFFAOYSA-N
XLogP5.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The IUPAC name of 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (CID 56602187) is 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.
What is the SMILES notation for 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The canonical SMILES for 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is CCc1ccc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCCC(=O)O)CC2)c1Cl.
What is the InChIKey of 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
The InChIKey is KKICWXDFSKOZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO4/c1-2-17-5-8-21(26)19(24(17)27)15-31-18-6-7-20-22(14-18)32-16-25(20)9-12-28(13-10-25)11-3-4-23(29)30/h5-8,14H,2-4,9-13,15-16H2,1H3,(H,29,30).
What are the key properties of 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?
4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid has a molecular weight of 478.42 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is sourced from PubChem (CID 56602187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).