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

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

3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (PubChem CID 66655635) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name	3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
PubChem CID	66655635
Molecular Formula	C24H25Cl2NO3
Molecular Weight	446.37 g/mol
Exact Mass	445.12
IUPAC Name	3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
SMILES	CC(CN1CCC2(CC1)COc1cc(C=Cc3c(Cl)cccc3Cl)ccc12)C(=O)O
InChI	InChI=1S/C24H25Cl2NO3/c1-16(23(28)29)14-27-11-9-24(10-12-27)15-30-22-13-17(6-8-19(22)24)5-7-18-20(25)3-2-4-21(18)26/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,29)
InChIKey	WQMOSHUGIFPSPR-UHFFFAOYSA-N
XLogP	5.61
TPSA	49.77 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (CID 66655635) is 3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is CC(CN1CCC2(CC1)COc1cc(C=Cc3c(Cl)cccc3Cl)ccc12)C(=O)O.

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

The InChIKey is WQMOSHUGIFPSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-16(23(28)29)14-27-11-9-24(10-12-27)15-30-22-13-17(6-8-19(22)24)5-7-18-20(25)3-2-4-21(18)26/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,29).

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

3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid has a molecular weight of 446.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66655635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).