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

C23H25Cl2NO4 — CID 66655198

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

4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (PubChem CID 66655198) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
• PubChem CID: 66655198
• Molecular Formula: C23H25Cl2NO4
• Molecular Weight: 450.36 g/mol
• Exact Mass: 449.12
• IUPAC Name: 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
• SMILES: O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
• InChI: InChI=1S/C23H25Cl2NO4/c24-19-3-1-4-20(25)17(19)14-29-16-6-7-18-21(13-16)30-15-23(18)8-11-26(12-9-23)10-2-5-22(27)28/h1,3-4,6-7,13H,2,5,8-12,14-15H2,(H,27,28)
• InChIKey: FZXZCTPXFSWULS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.36
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?

The IUPAC name of 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid (CID 66655198) is 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid.

What is the SMILES notation for 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?

The canonical SMILES for 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12.

What is the InChIKey of 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?

The InChIKey is FZXZCTPXFSWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c24-19-3-1-4-20(25)17(19)14-29-16-6-7-18-21(13-16)30-15-23(18)8-11-26(12-9-23)10-2-5-22(27)28/h1,3-4,6-7,13H,2,5,8-12,14-15H2,(H,27,28).

What are the key properties of 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid?

4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid has a molecular weight of 450.36 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid is sourced from PubChem (CID 66655198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).