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

C23H23Cl2NO3 — CID 66655656

IUPAC3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28)/b6-4+
InChIKeyFQHROTZEXOIENC-GQCTYLIASA-N
MW432.35 g/mol
LogP5.36
Rot. Bonds5

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

3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655656) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655656
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28)/b6-4+
InChIKeyFQHROTZEXOIENC-GQCTYLIASA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655656) is 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is FQHROTZEXOIENC-GQCTYLIASA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28/h1-7,14H,8-13,15H2,(H,27,28)/b6-4+.
What are the key properties of 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 432.35 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).