3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid

C26H31Cl2NO4 — CID 66655997

IUPAC3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
SMILESCCCCc1cc(Cl)c(COc2ccc3c(c2)OCC32CCCN(CCC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C26H31Cl2NO4/c1-2-3-5-18-12-22(27)20(23(28)13-18)15-32-19-6-7-21-24(14-19)33-17-26(21)9-4-10-29(16-26)11-8-25(30)31/h6-7,12-14H,2-5,8-11,15-17H2,1H3,(H,30,31)
InChIKeyNKXVYXIUPKMTCH-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.12
Rot. Bonds9

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

3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655997) has the molecular formula C26H31Cl2NO4 and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
PubChem CID66655997
Molecular FormulaC26H31Cl2NO4
Molecular Weight492.44 g/mol
Exact Mass491.16
IUPAC Name3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid
SMILESCCCCc1cc(Cl)c(COc2ccc3c(c2)OCC32CCCN(CCC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C26H31Cl2NO4/c1-2-3-5-18-12-22(27)20(23(28)13-18)15-32-19-6-7-21-24(14-19)33-17-26(21)9-4-10-29(16-26)11-8-25(30)31/h6-7,12-14H,2-5,8-11,15-17H2,1H3,(H,30,31)
InChIKeyNKXVYXIUPKMTCH-UHFFFAOYSA-N
XLogP6.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid (CID 66655997) is 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid is CCCCc1cc(Cl)c(COc2ccc3c(c2)OCC32CCCN(CCC(=O)O)C2)c(Cl)c1.
What is the InChIKey of 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
The InChIKey is NKXVYXIUPKMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO4/c1-2-3-5-18-12-22(27)20(23(28)13-18)15-32-19-6-7-21-24(14-19)33-17-26(21)9-4-10-29(16-26)11-8-25(30)31/h6-7,12-14H,2-5,8-11,15-17H2,1H3,(H,30,31).
What are the key properties of 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid?
3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid has a molecular weight of 492.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-butyl-2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).