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

C23H23Cl2NO3 — CID 66655632

IUPAC3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3Cl)ccc12
InChIInChI=1S/C23H22ClNO3.ClH/c24-20-4-2-1-3-18(20)7-5-17-6-8-19-21(15-17)28-16-23(19)10-13-25(14-11-23)12-9-22(26)27;/h1-4,6,8,15H,9-14,16H2,(H,26,27);1H
InChIKeyURCZPWFTYMEMKY-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.36
Rot. Bonds3

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

3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655632) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655632
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3Cl)ccc12
InChIInChI=1S/C23H22ClNO3.ClH/c24-20-4-2-1-3-18(20)7-5-17-6-8-19-21(15-17)28-16-23(19)10-13-25(14-11-23)12-9-22(26)27;/h1-4,6,8,15H,9-14,16H2,(H,26,27);1H
InChIKeyURCZPWFTYMEMKY-UHFFFAOYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655632) is 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3Cl)ccc12.
What is the InChIKey of 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is URCZPWFTYMEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3.ClH/c24-20-4-2-1-3-18(20)7-5-17-6-8-19-21(15-17)28-16-23(19)10-13-25(14-11-23)12-9-22(26)27;/h1-4,6,8,15H,9-14,16H2,(H,26,27);1H.
What are the key properties of 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 432.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).