3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C23H26ClNO3 — CID 66655594

IUPAC3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccccc3)ccc12
InChIInChI=1S/C23H25NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-9,16H,10-15,17H2,(H,25,26);1H
InChIKeyUANMWNSEADZKSO-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.48
Rot. Bonds5

About 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655594) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655594
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccccc3)ccc12
InChIInChI=1S/C23H25NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-9,16H,10-15,17H2,(H,25,26);1H
InChIKeyUANMWNSEADZKSO-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.48
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-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655594) is 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C=Cc3ccccc3)ccc12.
What is the InChIKey of 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is UANMWNSEADZKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-9,16H,10-15,17H2,(H,25,26);1H.
What are the key properties of 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).