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

C23H24Cl3NO3 — CID 66655655

IUPAC3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3.ClH/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);1H/b6-4+;
InChIKeyJBIYFAVZTBQJSB-CVDVRWGVSA-N
MW468.81 g/mol
LogP5.79
Rot. Bonds5

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

3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655655) has the molecular formula C23H24Cl3NO3 and a molecular weight of 468.81 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;hydrochloride.

Molecular Properties

Compound Name3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655655
Molecular FormulaC23H24Cl3NO3
Molecular Weight468.81 g/mol
Exact Mass467.08
IUPAC Name3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3.ClH/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);1H/b6-4+;
InChIKeyJBIYFAVZTBQJSB-CVDVRWGVSA-N
XLogP5.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(E)-2-(2-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56599384
4-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
CID 66655198
3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655210
3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655282
3-{6-[(2-Chlorophenyl)methoxy)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl}propanoic acid trifluoroacetic acid
CID 66655520
3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655578
2-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid;hydrochloride
CID 66655584
3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655586
3-[6-[2-(2-chlorophenyl)ethynyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655632
3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655679
3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655753
3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655774

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;hydrochloride?
The IUPAC name of 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655655) is 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JBIYFAVZTBQJSB-CVDVRWGVSA-N. The full InChI is InChI=1S/C23H23Cl2NO3.ClH/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);1H/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;hydrochloride?
3-[6-[(E)-2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 468.81 g/mol, XLogP of 5.79, 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;hydrochloride is sourced from PubChem (CID 66655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).