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

C22H25Cl2NO4 — CID 66656025

IUPAC3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H24ClNO4.ClH/c23-17-3-1-2-16(12-17)14-27-18-4-5-19-20(13-18)28-15-22(19)7-10-24(11-8-22)9-6-21(25)26;/h1-5,12-13H,6-11,14-15H2,(H,25,26);1H
InChIKeyDPBZGHXKYKODEU-UHFFFAOYSA-N
MW438.35 g/mol
LogP4.54
Rot. Bonds6

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

3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66656025) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66656025
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC Name3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H24ClNO4.ClH/c23-17-3-1-2-16(12-17)14-27-18-4-5-19-20(13-18)28-15-22(19)7-10-24(11-8-22)9-6-21(25)26;/h1-5,12-13H,6-11,14-15H2,(H,25,26);1H
InChIKeyDPBZGHXKYKODEU-UHFFFAOYSA-N
XLogP4.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-[(3-chlorophenyl)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-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66656025) is 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is DPBZGHXKYKODEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4.ClH/c23-17-3-1-2-16(12-17)14-27-18-4-5-19-20(13-18)28-15-22(19)7-10-24(11-8-22)9-6-21(25)26;/h1-5,12-13H,6-11,14-15H2,(H,25,26);1H.
What are the key properties of 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 438.35 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66656025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).