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

C23H25Cl2NO4 — CID 66655836

IUPAC3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO4/c1-15-10-19(24)17(20(25)11-15)13-29-16-2-3-18-21(12-16)30-14-23(18)5-8-26(9-6-23)7-4-22(27)28/h2-3,10-12H,4-9,13-14H2,1H3,(H,27,28)
InChIKeyGKLUPUQLXHBSRR-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.08
Rot. Bonds6

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

3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655836) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655836
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO4/c1-15-10-19(24)17(20(25)11-15)13-29-16-2-3-18-21(12-16)30-14-23(18)5-8-26(9-6-23)7-4-22(27)28/h2-3,10-12H,4-9,13-14H2,1H3,(H,27,28)
InChIKeyGKLUPUQLXHBSRR-UHFFFAOYSA-N
XLogP5.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655836) is 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is GKLUPUQLXHBSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-15-10-19(24)17(20(25)11-15)13-29-16-2-3-18-21(12-16)30-14-23(18)5-8-26(9-6-23)7-4-22(27)28/h2-3,10-12H,4-9,13-14H2,1H3,(H,27,28).
What are the key properties of 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 450.36 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichloro-4-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).