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

C22H24Cl3NO4 — CID 66655962

IUPAC3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIInChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-4-19(24)16(18)12-28-15-5-6-17-20(11-15)29-14-22(17)8-2-9-25(13-22)10-7-21(26)27;/h1,3-6,11H,2,7-10,12-14H2,(H,26,27);1H
InChIKeyBFFOLNHIOHDXQT-UHFFFAOYSA-N
MW472.80 g/mol
LogP5.19
Rot. Bonds6

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

3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655962) has the molecular formula C22H24Cl3NO4 and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655962
Molecular FormulaC22H24Cl3NO4
Molecular Weight472.80 g/mol
Exact Mass471.08
IUPAC Name3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIInChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-4-19(24)16(18)12-28-15-5-6-17-20(11-15)29-14-22(17)8-2-9-25(13-22)10-7-21(26)27;/h1,3-6,11H,2,7-10,12-14H2,(H,26,27);1H
InChIKeyBFFOLNHIOHDXQT-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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655962) is 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is BFFOLNHIOHDXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-4-19(24)16(18)12-28-15-5-6-17-20(11-15)29-14-22(17)8-2-9-25(13-22)10-7-21(26)27;/h1,3-6,11H,2,7-10,12-14H2,(H,26,27);1H.
What are the key properties of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-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-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).