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

C22H24Cl3NO4 — CID 66655753

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

3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655753) has the molecular formula C22H24Cl3NO4 and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
• PubChem CID: 66655753
• Molecular Formula: C22H24Cl3NO4
• Molecular Weight: 472.80 g/mol
• Exact Mass: 471.08
• IUPAC Name: 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12
• InChI: InChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-2-15(21(18)24)13-28-16-4-5-17-19(12-16)29-14-22(17)7-10-25(11-8-22)9-6-20(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
• InChIKey: ICASHIUFLPHUSZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.80
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655753) is 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12.

What is the InChIKey of 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?

The InChIKey is ICASHIUFLPHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-2-15(21(18)24)13-28-16-4-5-17-19(12-16)29-14-22(17)7-10-25(11-8-22)9-6-20(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H.

What are the key properties of 3-[6-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?

3-[6-[(2,3-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-[(2,3-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).