3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C22H24Cl3NO4 — CID 66655586

IUPAC3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)ccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO4.ClH/c23-16-1-4-19(24)15(11-16)13-28-17-2-3-18-20(12-17)29-14-22(18)6-9-25(10-7-22)8-5-21(26)27;/h1-4,11-12H,5-10,13-14H2,(H,26,27);1H
InChIKeyUYLWSLDRYJFERA-UHFFFAOYSA-N
MW472.80 g/mol
LogP5.19
Rot. Bonds6

About 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655586) has the molecular formula C22H24Cl3NO4 and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655586
Molecular FormulaC22H24Cl3NO4
Molecular Weight472.80 g/mol
Exact Mass471.08
IUPAC Name3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)ccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO4.ClH/c23-16-1-4-19(24)15(11-16)13-28-17-2-3-18-20(12-17)29-14-22(18)6-9-25(10-7-22)8-5-21(26)27;/h1-4,11-12H,5-10,13-14H2,(H,26,27);1H
InChIKeyUYLWSLDRYJFERA-UHFFFAOYSA-N
XLogP5.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655586) is 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)ccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is UYLWSLDRYJFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4.ClH/c23-16-1-4-19(24)15(11-16)13-28-17-2-3-18-20(12-17)29-14-22(18)6-9-25(10-7-22)8-5-21(26)27;/h1-4,11-12H,5-10,13-14H2,(H,26,27);1H.
What are the key properties of 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 472.80 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,5-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).